2-{[(3S,4R)-3-cyclopropyl-4-(3-methoxypropanamido)pyrrolidin-1-yl]methyl}benzoic acid

• ChemBase编号: 628067
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CCOC)C1)C1CC1)Cc1c(C(=O)O)cccc1
• Canonical SMILES: COCCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C19H26N2O4/c1-25-9-8-18(22)20-17-12-21(11-16(17)13-6-7-13)10-14-4-2-3-5-15(14)19(23)24/h2-5,13,16-17H,6-12H2,1H3,(H,20,22)(H,23,24)/t16-,17+/m1/s1
• InChIKey: NZYUHOPUSZMLCJ-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3S,4R)-3-cyclopropyl-4-(3-methoxypropanamido)pyrrolidin-1-yl]methyl}benzoic acid
• IUPAC传统名: 2-{[(3S,4R)-3-cyclopropyl-4-(3-methoxypropanamido)pyrrolidin-1-yl]methyl}benzoic acid
• 别名: 2-({(3S*,4R*)-3-cyclopropyl-4-[(3-methoxypropanoyl)amino]-1-pyrrolidinyl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.219138
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3788085
• LogD (pH = 7.4): -1.3872179
• Log P: -1.3778088
• 摩尔折射率: 94.7337 cm^3
• 极化性: 36.734364 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.74
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 8