(2S)-N-(2-methoxyethyl)-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: 214291
• 分子式: C27H30N4O4
• 平均质量: 474.5515
• 单一同位素质量: 474.22670546
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCCOC)C(C)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: COCCNC(=O)[C@H](C(C)C)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C27H30N4O4/c1-15(2)22(26(33)28-12-13-35-3)30-25(32)21-14-19-16-8-6-7-11-20(16)29-23(19)24-17-9-4-5-10-18(17)27(34)31(21)24/h4-11,15,21-22,24,29H,12-14H2,1-3H3,(H,28,33)(H,30,32)/t21-,22-,24?/m0/s1
• InChIKey: HKUFPGQNVOMVRJ-AJVCAZFQSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-(2-methoxyethyl)-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-methoxyethyl)-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: 164270201
• PubChem CID: 16405325

理论计算性质

• Acid pKa: 12.370442
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.276031
• LogD (pH = 7.4): 2.276027
• Log P: 2.276031
• 摩尔折射率: 131.9261 cm^3
• 极化性: 51.693913 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds