N-[(3S,4R)-1-(2-ethylpyridine-4-carbonyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 494336
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)c2cc(ncc2)CC)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: CCc1nccc(c1)C(=O)N1C[C@H]([C@@H](C1)c1ccc(cc1)OC)NC(=O)C
• InChI: InChI=1S/C21H25N3O3/c1-4-17-11-16(9-10-22-17)21(26)24-12-19(20(13-24)23-14(2)25)15-5-7-18(27-3)8-6-15/h5-11,19-20H,4,12-13H2,1-3H3,(H,23,25)/t19-,20+/m0/s1
• InChIKey: PBOHVPSNFVRZOQ-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(2-ethylpyridine-4-carbonyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(2-ethylpyridine-4-carbonyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(2-ethylisonicotinoyl)-4-(4-methoxyphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.213985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3009603
• LogD (pH = 7.4): 1.3108649
• Log P: 1.3109927
• 摩尔折射率: 102.9261 cm^3
• 极化性: 39.512802 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.87
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5