(2S,4R)-4-amino-N-methyl-1-[(1-methyl-1H-indol-2-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 322234
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: c1(n(c2c(c1)cccc2)C)CN1[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1cc2c(n1C)cccc2)N
• InChI: InChI=1S/C16H22N4O/c1-18-16(21)15-8-12(17)9-20(15)10-13-7-11-5-3-4-6-14(11)19(13)2/h3-7,12,15H,8-10,17H2,1-2H3,(H,18,21)/t12-,15+/m1/s1
• InChIKey: GVPWCCDMRJSUDE-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-methyl-1-[(1-methyl-1H-indol-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-methyl-1-[(1-methylindol-2-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N-methyl-1-[(1-methyl-1H-indol-2-yl)methyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.965254
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.7274802
• LogD (pH = 7.4): -1.5281494
• Log P: 0.41497287
• 摩尔折射率: 83.5266 cm^3
• 极化性: 33.736397 Å^3
• 极化表面积: 63.29 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: 0.99
• LOG S: -2.13
• 极化表面积: 63.29 Å^2
• 可自由旋转的化学键: 3