(2S)-N-[(4-methoxyphenyl)methyl]-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: 213250
• 分子式: C32H32N4O4
• 平均质量: 536.62088
• 单一同位素质量: 536.24235552
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCc2ccc(cc2)OC)C(C)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C32H32N4O4/c1-18(2)27(31(38)33-17-19-12-14-20(40-3)15-13-19)35-30(37)26-16-24-21-8-6-7-11-25(21)34-28(24)29-22-9-4-5-10-23(22)32(39)36(26)29/h4-15,18,26-27,29,34H,16-17H2,1-3H3,(H,33,38)(H,35,37)/t26-,27-,29?/m0/s1
• InChIKey: KKHPXXAKOTUGDL-DARYULOESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-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: 164269160
• PubChem CID: 16404951

理论计算性质

• Acid pKa: 12.221172
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.8898084
• LogD (pH = 7.4): 3.8898027
• Log P: 3.8898084
• 摩尔折射率: 151.9584 cm^3
• 极化性: 59.429344 Å^3
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 7
• 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