3-[(3R,4S)-4-(dimethylamino)-1-[2-(1-methyl-1H-indol-3-yl)acetyl]piperidin-3-yl]propanoic acid

• ChemBase编号: 401292
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(cn(c2c1cccc2)C)CC(=O)N1C[C@H]([C@H](CC1)N(C)C)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C21H29N3O3/c1-22(2)18-10-11-24(14-15(18)8-9-21(26)27)20(25)12-16-13-23(3)19-7-5-4-6-17(16)19/h4-7,13,15,18H,8-12,14H2,1-3H3,(H,26,27)/t15-,18+/m1/s1
• InChIKey: QNSIKRAGCJQUQC-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-[2-(1-methyl-1H-indol-3-yl)acetyl]piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-[2-(1-methylindol-3-yl)acetyl]piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-4-(dimethylamino)-1-[(1-methyl-1H-indol-3-yl)acetyl]piperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 4.391904
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1082456
• LogD (pH = 7.4): -1.0827411
• Log P: -1.0826359
• 摩尔折射率: 105.6993 cm^3
• 极化性: 41.903027 Å^3
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.52
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 6