2-[(3R,4S)-3-(4-chloro-2-methoxybenzamido)-4-cyclopropylpyrrolidin-1-yl]acetic acid

• ChemBase编号: 707039
• 分子式: C17H21ClN2O4
• 平均质量: 352.81264
• 单一同位素质量: 352.11898484
• SMILES: c1(C(=O)N[C@@H]2[C@@H](C3CC3)CN(C2)CC(=O)O)c(cc(cc1)Cl)OC
• Canonical SMILES: COc1cc(Cl)ccc1C(=O)N[C@H]1CN(C[C@@H]1C1CC1)CC(=O)O
• InChI: InChI=1S/C17H21ClN2O4/c1-24-15-6-11(18)4-5-12(15)17(23)19-14-8-20(9-16(21)22)7-13(14)10-2-3-10/h4-6,10,13-14H,2-3,7-9H2,1H3,(H,19,23)(H,21,22)/t13-,14+/m1/s1
• InChIKey: QMDFKNBNYHHTSN-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-3-(4-chloro-2-methoxybenzamido)-4-cyclopropylpyrrolidin-1-yl]acetic acid
• IUPAC传统名: [(3R,4S)-3-(4-chloro-2-methoxybenzamido)-4-cyclopropylpyrrolidin-1-yl]acetic acid
• 别名: {(3R*,4S*)-3-[(4-chloro-2-methoxybenzoyl)amino]-4-cyclopropyl-1-pyrrolidinyl}acetic acid

理论计算性质

JChem

• Acid pKa: 0.9826835
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0442185
• LogD (pH = 7.4): -1.0516163
• Log P: -1.0441769
• 摩尔折射率: 89.7352 cm^3
• 极化性: 34.792377 Å^3
• 极化表面积: 78.87 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: 2.31
• LOG S: -5.82
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6