(3S,4R)-1-(1-ethylpiperidin-4-yl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 627562
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: [C@@H]1([C@@H](CN(C1)C1CCN(CC1)CC)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: CCN1CCC(CC1)N1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)OC
• InChI: InChI=1S/C19H28N2O3/c1-3-20-9-7-15(8-10-20)21-12-17(18(13-21)19(22)23)14-5-4-6-16(11-14)24-2/h4-6,11,15,17-18H,3,7-10,12-13H2,1-2H3,(H,22,23)/t17-,18+/m0/s1
• InChIKey: LZBPLRSINQJITD-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(1-ethylpiperidin-4-yl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(1-ethylpiperidin-4-yl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(1-ethylpiperidin-4-yl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3825767
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.962208
• LogD (pH = 7.4): -1.3502985
• Log P: -1.0622909
• 摩尔折射率: 94.8445 cm^3
• 极化性: 37.047695 Å^3
• 极化表面积: 53.01 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: 5
• 质子供体: 1
• Log P: 2.6
• LOG S: -5.92
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5