4-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-6-ethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 732586
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(C(=O)c2cc(=O)[nH]c(c2)CC)C[C@@H]([C@H](C1)N)c1ccc(cc1)OC
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)N1C[C@@H]([C@H](C1)c1ccc(cc1)OC)N
• InChI: InChI=1S/C19H23N3O3/c1-3-14-8-13(9-18(23)21-14)19(24)22-10-16(17(20)11-22)12-4-6-15(25-2)7-5-12/h4-9,16-17H,3,10-11,20H2,1-2H3,(H,21,23)/t16-,17+/m1/s1
• InChIKey: UPHDQUVIMCRYSI-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-6-ethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 4-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-6-ethyl-1H-pyridin-2-one
• 别名: 4-{[(3R*,4S*)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]carbonyl}-6-ethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.943011
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4843712
• LogD (pH = 7.4): -1.1798549
• Log P: 0.34029874
• 摩尔折射率: 97.4942 cm^3
• 极化性: 36.947994 Å^3
• 极化表面积: 84.66 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: 2
• Log P: 0.58
• LOG S: -2.19
• 极化表面积: 88.42 Å^2
• 可自由旋转的化学键: 4