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

• ChemBase编号: 864202
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: N1(C(=O)c2cc(=O)n(cc2)CC)C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C17H27N3O2/c1-6-19-8-7-13(9-16(19)21)17(22)20-10-14(12(2)3)15(11-20)18(4)5/h7-9,12,14-15H,6,10-11H2,1-5H3/t14-,15+/m0/s1
• InChIKey: MUGLDMJWBZLCRZ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidine-1-carbonyl]-1-ethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 4-[(3S,4R)-3-(dimethylamino)-4-isopropylpyrrolidine-1-carbonyl]-1-ethylpyridin-2-one
• 别名: 4-{[(3S*,4R*)-3-(dimethylamino)-4-isopropyl-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): -2.383018
• LogD (pH = 7.4): -0.8225872
• Log P: 0.85056704
• 摩尔折射率: 89.4571 cm^3
• 极化性: 34.042953 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: 0.43
• LOG S: -1.79
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4