(2S)-4-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: 213929
• 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)CC(C)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CC(OCCCNC(=O)[C@@H](NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)CC(C)C)C
• InChI: InChI=1S/C31H38N4O4/c1-18(2)16-25(29(36)32-14-9-15-39-19(3)4)34-30(37)26-17-23-20-10-7-8-13-24(20)33-27(23)28-21-11-5-6-12-22(21)31(38)35(26)28/h5-8,10-13,18-19,25-26,28,33H,9,14-17H2,1-4H3,(H,32,36)(H,34,37)/t25-,26-,28?/m0/s1
• InChIKey: YOCQUNVBQPUVBG-QIELNMHASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-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)-4-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: 164269839
• PubChem CID: 16405234

理论计算性质

• Acid pKa: 12.52405
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.4759886
• LogD (pH = 7.4): 3.4759858
• Log P: 3.4759889
• 摩尔折射率: 150.6369 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