N-[(3R,4S)-4-cyclopropyl-1-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]pyrrolidin-3-yl]-2-ethoxyacetamide

• ChemBase编号: 499254
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: c1(c([nH]cc(c1=O)C)CN1C[C@@H]([C@@H](NC(=O)COCC)C1)C1CC1)C
• Canonical SMILES: CCOCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C19H29N3O3/c1-4-25-11-18(23)21-17-10-22(8-15(17)14-5-6-14)9-16-13(3)19(24)12(2)7-20-16/h7,14-15,17H,4-6,8-11H2,1-3H3,(H,20,24)(H,21,23)/t15-,17+/m1/s1
• InChIKey: YIUSKMKSDBIBJS-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]pyrrolidin-3-yl]-2-ethoxyacetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]pyrrolidin-3-yl]-2-ethoxyacetamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[(3,5-dimethyl-4-oxo-1,4-dihydro-2-pyridinyl)methyl]-3-pyrrolidinyl}-2-ethoxyacetamide

理论计算性质

JChem

• Acid pKa: 13.729116
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1885887
• LogD (pH = 7.4): 0.45939377
• Log P: 0.8286984
• 摩尔折射率: 98.3462 cm^3
• 极化性: 37.69831 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.55
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 7