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

• ChemBase编号: 497564
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: N1(C(=O)c2cc(=O)n(cc2)CC)C[C@@H]([C@H](C1)N(C)C)C1CC1
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1C[C@@H]([C@H](C1)C1CC1)N(C)C
• InChI: InChI=1S/C17H25N3O2/c1-4-19-8-7-13(9-16(19)21)17(22)20-10-14(12-5-6-12)15(11-20)18(2)3/h7-9,12,14-15H,4-6,10-11H2,1-3H3/t14-,15+/m1/s1
• InChIKey: OLCHHLVHKOYPTQ-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.8463602
• LogD (pH = 7.4): -1.285509
• Log P: 0.38684112
• 摩尔折射率: 87.6549 cm^3
• 极化性: 33.316284 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: -0.09
• LOG S: -2.65
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4