(2S,4R)-4-(dimethylamino)-1-(3,4,7-trimethyl-1H-indole-2-carbonyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 729292
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(C(=O)N2[C@@H](C[C@H](C2)N(C)C)C(=O)O)c(c2c([nH]1)c(ccc2C)C)C
• Canonical SMILES: CN([C@@H]1C[C@H](N(C1)C(=O)c1[nH]c2c(c1C)c(C)ccc2C)C(=O)O)C
• InChI: InChI=1S/C19H25N3O3/c1-10-6-7-11(2)16-15(10)12(3)17(20-16)18(23)22-9-13(21(4)5)8-14(22)19(24)25/h6-7,13-14,20H,8-9H2,1-5H3,(H,24,25)/t13-,14+/m1/s1
• InChIKey: YRQVBRYKUQZYOA-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(dimethylamino)-1-(3,4,7-trimethyl-1H-indole-2-carbonyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-4-(dimethylamino)-1-(3,4,7-trimethyl-1H-indole-2-carbonyl)pyrrolidine-2-carboxylic acid
• 别名: (2S,4R)-4-(dimethylamino)-1-[(3,4,7-trimethyl-1H-indol-2-yl)carbonyl]pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8938491
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.25016004
• LogD (pH = 7.4): -0.25316614
• Log P: -0.24448861
• 摩尔折射率: 97.433 cm^3
• 极化性: 37.85896 Å^3
• 极化表面积: 76.64 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: 4
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.28
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 3