(2S,4S)-4-amino-N-methyl-1-[2-(9-methyl-9H-carbazol-3-yl)acetyl]pyrrolidine-2-carboxamide

• ChemBase编号: 382841
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1(C(=O)Cc2cc3c(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)Cc1ccc2c(c1)c1ccccc1n2C)N
• InChI: InChI=1S/C21H24N4O2/c1-23-21(27)19-11-14(22)12-25(19)20(26)10-13-7-8-18-16(9-13)15-5-3-4-6-17(15)24(18)2/h3-9,14,19H,10-12,22H2,1-2H3,(H,23,27)/t14-,19-/m0/s1
• InChIKey: IWKDSAWSUXYCNY-LIRRHRJNSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-methyl-1-[2-(9-methyl-9H-carbazol-3-yl)acetyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-methyl-1-[2-(9-methylcarbazol-3-yl)acetyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-methyl-1-[(9-methyl-9H-carbazol-3-yl)acetyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.677007
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.0891006
• LogD (pH = 7.4): -0.8873068
• Log P: 0.8506107
• 摩尔折射率: 104.3573 cm^3
• 极化性: 42.77142 Å^3
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.45
• LOG S: -4.21
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 3