(2S)-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}-N-[3-(propan-2-yloxy)propyl]pentanamide

• ChemBase编号: 213871
• 分子式: C31H38N4O4
• 平均质量: 530.65782
• 单一同位素质量: 530.28930572
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCCCOC(C)C)C(CC)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CCC([C@@H](C(=O)NCCCOC(C)C)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C31H38N4O4/c1-5-19(4)26(30(37)32-15-10-16-39-18(2)3)34-29(36)25-17-23-20-11-8-9-14-24(20)33-27(23)28-21-12-6-7-13-22(21)31(38)35(25)28/h6-9,11-14,18-19,25-26,28,33H,5,10,15-17H2,1-4H3,(H,32,37)(H,34,36)/t19?,25-,26-,28?/m0/s1
• InChIKey: NPBJHUNRDNYXMH-URDIEBQLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-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}-N-[3-(propan-2-yloxy)propyl]pentanamide
• IUPAC传统名: (2S)-N-(3-isopropoxypropyl)-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: 164269781
• PubChem CID: 16405222

理论计算性质

• Acid pKa: 12.488257
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.5539424
• LogD (pH = 7.4): 3.5539393
• Log P: 3.5539424
• 摩尔折射率: 150.5599 cm^3
• 极化性: 59.06048 Å^3
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds