butyl N-[(3R,5S)-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}pyrrolidin-3-yl]carbamate

• ChemBase编号: 487263
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)[C@H]1NC[C@@H](C1)NC(=O)OCCCC)C2
• Canonical SMILES: CCCCOC(=O)N[C@H]1CN[C@@H](C1)C(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C21H28N4O3/c1-2-3-10-28-21(27)23-14-11-18(22-12-14)20(26)25-9-8-16-15-6-4-5-7-17(15)24-19(16)13-25/h4-7,14,18,22,24H,2-3,8-13H2,1H3,(H,23,27)/t14-,18+/m1/s1
• InChIKey: JVUTTYWMNYWIBF-KDOFPFPSSA-N

名称和登记号

名称

• IUPAC标准名: butyl N-[(3R,5S)-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}pyrrolidin-3-yl]carbamate
• IUPAC传统名: butyl N-[(3R,5S)-5-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}pyrrolidin-3-yl]carbamate
• 别名: butyl [(3R,5S)-5-(1,3,4,9-tetrahydro-2H-beta-carbolin-2-ylcarbonyl)pyrrolidin-3-yl]carbamate

理论计算性质

JChem

• Acid pKa: 14.540595
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.2035985
• LogD (pH = 7.4): 0.26883093
• Log P: 1.8338501
• 摩尔折射率: 106.4825 cm^3
• 极化性: 42.64151 Å^3
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.33
• LOG S: -3.99
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 6