(2S,4R)-4-(dimethylamino)-1-[(1-methyl-1H-indol-2-yl)methyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 738862
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)O)Cc1n(c2c(c1)cccc2)C
• Canonical SMILES: OC(=O)[C@@H]1C[C@H](CN1Cc1cc2c(n1C)cccc2)N(C)C
• InChI: InChI=1S/C17H23N3O2/c1-18(2)13-9-16(17(21)22)20(10-13)11-14-8-12-6-4-5-7-15(12)19(14)3/h4-8,13,16H,9-11H2,1-3H3,(H,21,22)/t13-,16+/m1/s1
• InChIKey: ZXNGVETURPBHNW-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(dimethylamino)-1-[(1-methyl-1H-indol-2-yl)methyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-4-(dimethylamino)-1-[(1-methylindol-2-yl)methyl]pyrrolidine-2-carboxylic acid
• 别名: (4R)-4-(dimethylamino)-1-[(1-methyl-1H-indol-2-yl)methyl]-L-proline

理论计算性质

JChem

• Acid pKa: 1.9218359
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2994258
• LogD (pH = 7.4): -0.92471254
• Log P: -0.922331
• 摩尔折射率: 86.877 cm^3
• 极化性: 34.866035 Å^3
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -4.78
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 4