2-[(3S,4R)-3-cyclopropyl-4-[2-(2-ethoxyphenyl)acetamido]pyrrolidin-1-yl]acetic acid

• ChemBase编号: 844791
• 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)Cc2c(OCC)cccc2)C1)C1CC1)CC(=O)O
• Canonical SMILES: CCOc1ccccc1CC(=O)N[C@H]1CN(C[C@@H]1C1CC1)CC(=O)O
• InChI: InChI=1S/C19H26N2O4/c1-2-25-17-6-4-3-5-14(17)9-18(22)20-16-11-21(12-19(23)24)10-15(16)13-7-8-13/h3-6,13,15-16H,2,7-12H2,1H3,(H,20,22)(H,23,24)/t15-,16+/m1/s1
• InChIKey: RITWWDCCVWBNII-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4R)-3-cyclopropyl-4-[2-(2-ethoxyphenyl)acetamido]pyrrolidin-1-yl]acetic acid
• IUPAC传统名: [(3S,4R)-3-cyclopropyl-4-[2-(2-ethoxyphenyl)acetamido]pyrrolidin-1-yl]acetic acid
• 别名: ((3S*,4R*)-3-cyclopropyl-4-{[(2-ethoxyphenyl)acetyl]amino}-1-pyrrolidinyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.3719869
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.310959
• LogD (pH = 7.4): -1.3150353
• Log P: -1.310981
• 摩尔折射率: 93.7304 cm^3
• 极化性: 36.74804 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: 1.86
• LOG S: -5.38
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 8