(2S,4R)-4-amino-N-methyl-1-(9-methyl-9H-carbazole-3-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 498638
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: N1(C(=O)c2cc3c(n(c4c3cccc4)C)cc2)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc2c(c1)c1ccccc1n2C)N
• InChI: InChI=1S/C20H22N4O2/c1-22-19(25)18-10-13(21)11-24(18)20(26)12-7-8-17-15(9-12)14-5-3-4-6-16(14)23(17)2/h3-9,13,18H,10-11,21H2,1-2H3,(H,22,25)/t13-,18+/m1/s1
• InChIKey: IYVKGGOUXQAIAW-ACJLOTCBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-methyl-1-(9-methyl-9H-carbazole-3-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-methyl-1-(9-methylcarbazole-3-carbonyl)pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N-methyl-1-[(9-methyl-9H-carbazol-3-yl)carbonyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Log P: 0.8704453
• 摩尔折射率: 100.3059 cm^3
• 极化性: 40.705944 Å^3
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 15.430461
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.0691957
• LogD (pH = 7.4): -0.86713284

Provided by Chembridge

• Log P: 1.6
• LOG S: -4.23
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 2