(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 554124
• 分子式: C20H26N2O5
• 平均质量: 374.43084
• 单一同位素质量: 374.18417194
• SMILES: N1(C[C@H]([C@@H](C1)c1cc(OC)ccc1)C(=O)O)C(=O)C1CCN(C(=O)C)CC1
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H26N2O5/c1-13(23)21-8-6-14(7-9-21)19(24)22-11-17(18(12-22)20(25)26)15-4-3-5-16(10-15)27-2/h3-5,10,14,17-18H,6-9,11-12H2,1-2H3,(H,25,26)/t17-,18+/m0/s1
• InChIKey: KXQJIFLLQLTFPH-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(1-acetylpiperidin-4-yl)carbonyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2491255
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0161765
• LogD (pH = 7.4): -2.7433035
• Log P: 0.25613895
• 摩尔折射率: 98.9135 cm^3
• 极化性: 38.310486 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.9
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4