(2S)-N-[2-(cyclohex-1-en-1-yl)ethyl]-3-methyl-2-{[(11S)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-11-yl]formamido}pentanamide

• ChemBase编号: 213495
• 分子式: C33H38N4O3
• 平均质量: 538.67982
• 单一同位素质量: 538.2943911
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCCC2=CCCCC2)C(CC)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CCC([C@@H](C(=O)NCCC1=CCCCC1)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C33H38N4O3/c1-3-20(2)28(32(39)34-18-17-21-11-5-4-6-12-21)36-31(38)27-19-25-22-13-9-10-16-26(22)35-29(25)30-23-14-7-8-15-24(23)33(40)37(27)30/h7-11,13-16,20,27-28,30,35H,3-6,12,17-19H2,1-2H3,(H,34,39)(H,36,38)/t20?,27-,28-,30?/m0/s1
• InChIKey: IGGXOXUSSQPNQA-QRRIHYKISA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[2-(cyclohex-1-en-1-yl)ethyl]-3-methyl-2-{[(11S)-9-oxo-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaen-11-yl]formamido}pentanamide
• IUPAC传统名: (2S)-N-[2-(cyclohex-1-en-1-yl)ethyl]-3-methyl-2-{[(11S)-9-oxo-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaen-11-yl]formamido}pentanamide

登记号

• PubChem SID: 164269405
• PubChem CID: 16405080

理论计算性质

• Acid pKa: 12.52857
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.842894
• LogD (pH = 7.4): 4.842891
• Log P: 4.842894
• 摩尔折射率: 156.7566 cm^3
• 极化性: 61.091125 Å^3
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Rotamers, Diastereomers
• 分类: Derivatives & analogs of Natural Compounds