3-[(3R,4S)-4-(dimethylamino)-1-(5-methoxy-1H-indole-2-carbonyl)piperidin-3-yl]propanoic acid

• ChemBase编号: 767828
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: c1(C(=O)N2C[C@H]([C@H](CC2)N(C)C)CCC(=O)O)[nH]c2c(c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)C(=O)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N(C)C
• InChI: InChI=1S/C20H27N3O4/c1-22(2)18-8-9-23(12-13(18)4-7-19(24)25)20(26)17-11-14-10-15(27-3)5-6-16(14)21-17/h5-6,10-11,13,18,21H,4,7-9,12H2,1-3H3,(H,24,25)/t13-,18+/m1/s1
• InChIKey: YVDYYBGMSKHXKS-ACJLOTCBSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-(5-methoxy-1H-indole-2-carbonyl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-(5-methoxy-1H-indole-2-carbonyl)piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-4-(dimethylamino)-1-[(5-methoxy-1H-indol-2-yl)carbonyl]piperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 4.337856
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5468061
• LogD (pH = 7.4): -1.5242918
• Log P: -1.5241228
• 摩尔折射率: 103.0919 cm^3
• 极化性: 40.611786 Å^3
• 极化表面积: 85.87 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: 5
• 质子供体: 2
• Log P: 0.03
• LOG S: -3.26
• 极化表面积: 85.87 Å^2
• 可自由旋转的化学键: 6