3-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidine-1-carbonyl]-6-ethyl-1,5-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 761598
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)N1C[C@@H]([C@H](C1)N(C)C)C1CC1
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)N1C[C@@H]([C@H](C1)C1CC1)N(C)C
• InChI: InChI=1S/C19H29N3O2/c1-6-16-12(2)9-14(18(23)21(16)5)19(24)22-10-15(13-7-8-13)17(11-22)20(3)4/h9,13,15,17H,6-8,10-11H2,1-5H3/t15-,17+/m1/s1
• InChIKey: CRVYUHRQUGMMEK-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidine-1-carbonyl]-6-ethyl-1,5-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidine-1-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one
• 别名: 3-{[(3S*,4R*)-3-cyclopropyl-4-(dimethylamino)-1-pyrrolidinyl]carbonyl}-6-ethyl-1,5-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.083022
• LogD (pH = 7.4): -0.52217054
• Log P: 1.1501788
• 摩尔折射率: 97.6065 cm^3
• 极化性: 36.99744 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.55
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4