2-[(3R,4S)-3-(3-methoxy-4-methylbenzamido)-4-(propan-2-yl)pyrrolidin-1-yl]acetic acid

• ChemBase编号: 343307
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: N1(C[C@@H]([C@@H](NC(=O)c2cc(c(cc2)C)OC)C1)C(C)C)CC(=O)O
• Canonical SMILES: COc1cc(ccc1C)C(=O)N[C@H]1CN(C[C@@H]1C(C)C)CC(=O)O
• InChI: InChI=1S/C18H26N2O4/c1-11(2)14-8-20(10-17(21)22)9-15(14)19-18(23)13-6-5-12(3)16(7-13)24-4/h5-7,11,14-15H,8-10H2,1-4H3,(H,19,23)(H,21,22)/t14-,15+/m1/s1
• InChIKey: ASJOEHDKPUYZDR-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-3-(3-methoxy-4-methylbenzamido)-4-(propan-2-yl)pyrrolidin-1-yl]acetic acid
• IUPAC传统名: [(3S,4R)-3-isopropyl-4-(3-methoxy-4-methylbenzamido)pyrrolidin-1-yl]acetic acid
• 别名: {(3S*,4R*)-3-isopropyl-4-[(3-methoxy-4-methylbenzoyl)amino]-1-pyrrolidinyl}acetic acid

理论计算性质

JChem

• Acid pKa: 1.3917217
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.670544
• LogD (pH = 7.4): -0.67542946
• Log P: -0.6705617
• 摩尔折射率: 91.7738 cm^3
• 极化性: 35.34722 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: 2.1
• LOG S: -5.5
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6