5-methyl-3-{[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl}-1H-indole-2-carboxylic acid

• ChemBase编号: 466115
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(c([nH]c2c1cc(cc2)C)C(=O)O)CN1C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)Cc1c([nH]c2c1cc(C)cc2)C(=O)O
• InChI: InChI=1S/C19H25N3O2/c1-12-3-6-17-15(9-12)16(18(20-17)19(23)24)11-22-8-7-13-4-5-14(10-22)21(13)2/h3,6,9,13-14,20H,4-5,7-8,10-11H2,1-2H3,(H,23,24)/t13-,14+/m0/s1
• InChIKey: CPRLXENOJQCXNB-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-{[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl}-1H-indole-2-carboxylic acid
• IUPAC传统名: 5-methyl-3-{[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl}-1H-indole-2-carboxylic acid
• 别名: 5-methyl-3-{[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]methyl}-1H-indole-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3595822
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2433768
• LogD (pH = 7.4): -0.19575639
• Log P: -0.19604275
• 摩尔折射率: 95.659 cm^3
• 极化性: 37.806896 Å^3
• 极化表面积: 59.57 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: 2.64
• LOG S: -3.84
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 3