(2S)-N-[2-(4-methoxyphenyl)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}butanamide

• ChemBase编号: 215281
• 分子式: C33H34N4O4
• 平均质量: 550.64746
• 单一同位素质量: 550.25800559
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCCc2ccc(cc2)OC)C(C)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)[C@H](C(C)C)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C33H34N4O4/c1-19(2)28(32(39)34-17-16-20-12-14-21(41-3)15-13-20)36-31(38)27-18-25-22-8-6-7-11-26(22)35-29(25)30-23-9-4-5-10-24(23)33(40)37(27)30/h4-15,19,27-28,30,35H,16-18H2,1-3H3,(H,34,39)(H,36,38)/t27-,28-,30?/m0/s1
• InChIKey: PHVTTZDNEZWUHZ-SRBHEWTHSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[2-(4-methoxyphenyl)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}butanamide
• IUPAC传统名: (2S)-N-[2-(4-methoxyphenyl)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}butanamide

登记号

• PubChem SID: 164271191
• PubChem CID: 16405891

理论计算性质

• Acid pKa: 12.286908
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.1784697
• LogD (pH = 7.4): 4.178465
• Log P: 4.1784697
• 摩尔折射率: 156.7134 cm^3
• 极化性: 61.274292 Å^3
• 极化表面积: 103.53 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