(2S)-N-[(4-chlorophenyl)methyl]-4-(methylsulfanyl)-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: 215504
• 分子式: C31H29ClN4O3S
• 平均质量: 573.10496
• 单一同位素质量: 572.16488949
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCc2ccc(Cl)cc2)CCSC)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CSCC[C@@H](C(=O)NCc1ccc(cc1)Cl)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C31H29ClN4O3S/c1-40-15-14-25(29(37)33-17-18-10-12-19(32)13-11-18)35-30(38)26-16-23-20-6-4-5-9-24(20)34-27(23)28-21-7-2-3-8-22(21)31(39)36(26)28/h2-13,25-26,28,34H,14-17H2,1H3,(H,33,37)(H,35,38)/t25-,26-,28?/m0/s1
• InChIKey: HWKDOFZZKDCMIZ-QIELNMHASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[(4-chlorophenyl)methyl]-4-(methylsulfanyl)-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-[(4-chlorophenyl)methyl]-4-(methylsulfanyl)-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: 164271414
• PubChem CID: 16406084

理论计算性质

• Acid pKa: 11.85293
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.4154572
• LogD (pH = 7.4): 4.415444
• Log P: 4.4154577
• 摩尔折射率: 158.3931 cm^3
• 极化性: 61.831142 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

• 分类: Derivatives & analogs of Natural Compounds