3-[(3R,4S)-1-(3-methyl-1H-indole-2-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 587377
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: c1([nH]c2c(c1C)cccc2)C(=O)N1C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C22H29N3O4/c1-15-17-4-2-3-5-18(17)23-21(15)22(28)25-9-8-19(24-10-12-29-13-11-24)16(14-25)6-7-20(26)27/h2-5,16,19,23H,6-14H2,1H3,(H,26,27)/t16-,19+/m1/s1
• InChIKey: XVERAAVDABQFHH-APWZRJJASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.007834
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0232421
• LogD (pH = 7.4): -1.1654168
• Log P: -1.0206927
• 摩尔折射率: 110.7444 cm^3
• 极化性: 43.506226 Å^3
• 极化表面积: 85.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.18
• LOG S: -3.58
• 极化表面积: 85.87 Å^2
• 可自由旋转的化学键: 5