3-{[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}-5-methyl-1H-indole-2-carboxylic acid

• ChemBase编号: 734200
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(c([nH]c2c1cc(cc2)C)C(=O)O)CN1C[C@H](N2CCN(CC2)C)[C@H](C1)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)Cc1c([nH]c2c1cc(C)cc2)C(=O)O
• InChI: InChI=1S/C20H28N4O3/c1-13-3-4-16-14(9-13)15(19(21-16)20(26)27)10-23-11-17(18(25)12-23)24-7-5-22(2)6-8-24/h3-4,9,17-18,21,25H,5-8,10-12H2,1-2H3,(H,26,27)/t17-,18-/m0/s1
• InChIKey: CONZSHHOWJALKV-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}-5-methyl-1H-indole-2-carboxylic acid
• IUPAC传统名: 3-{[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}-5-methyl-1H-indole-2-carboxylic acid
• 别名: 3-{[(3S*,4S*)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}-5-methyl-1H-indole-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1826608
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.4185543
• LogD (pH = 7.4): -1.8156904
• Log P: -1.6188191
• 摩尔折射率: 105.595 cm^3
• 极化性: 41.782722 Å^3
• 极化表面积: 83.04 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: 6
• 质子供体: 3
• Log P: 0.12
• LOG S: -2.02
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 4