N-[(3S,4R)-4-(4-methoxyphenyl)-1-(4-methylpyridine-3-carbonyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 616551
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1(C(=O)c2c(ccnc2)C)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1cnccc1C
• InChI: InChI=1S/C20H23N3O3/c1-13-8-9-21-10-17(13)20(25)23-11-18(19(12-23)22-14(2)24)15-4-6-16(26-3)7-5-15/h4-10,18-19H,11-12H2,1-3H3,(H,22,24)/t18-,19+/m0/s1
• InChIKey: ACVUZCNINRMZJQ-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methoxyphenyl)-1-(4-methylpyridine-3-carbonyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methoxyphenyl)-1-(4-methylpyridine-3-carbonyl)pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-(4-methoxyphenyl)-1-[(4-methyl-3-pyridinyl)carbonyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.157877
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.94606483
• LogD (pH = 7.4): 0.99188346
• Log P: 0.9925081
• 摩尔折射率: 98.7489 cm^3
• 极化性: 37.674088 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.4
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4