(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(4-methylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 479386
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: N1(C(=O)C2(CCNCC2)C)C[C@H]([C@@H](C1)c1c(c(OC)ccc1)OC)C(=O)O
• Canonical SMILES: COc1cccc(c1OC)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)C1(C)CCNCC1
• InChI: InChI=1S/C20H28N2O5/c1-20(7-9-21-10-8-20)19(25)22-11-14(15(12-22)18(23)24)13-5-4-6-16(26-2)17(13)27-3/h4-6,14-15,21H,7-12H2,1-3H3,(H,23,24)/t14-,15+/m0/s1
• InChIKey: XVUKCRNZKZOETH-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(4-methylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(4-methylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2,3-dimethoxyphenyl)-1-[(4-methylpiperidin-4-yl)carbonyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.906829
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4359508
• LogD (pH = 7.4): -1.4277138
• Log P: -1.4274532
• 摩尔折射率: 100.3118 cm^3
• 极化性: 39.286037 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.7
• LOG S: -3.4
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 5