1-ethyl-4-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 315017
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: N1(C(=O)c2cc(=O)n(cc2)CC)C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccn(c(=O)c1)CC)C
• InChI: InChI=1S/C17H27N3O3/c1-4-18(3)9-14-10-20(11-15(14)12-21)17(23)13-6-7-19(5-2)16(22)8-13/h6-8,14-15,21H,4-5,9-12H2,1-3H3/t14-,15-/m1/s1
• InChIKey: YFEGPZVYDRXPMH-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.295872
• LogD (pH = 7.4): -2.9946587
• Log P: -0.91613686
• 摩尔折射率: 91.9248 cm^3
• 极化性: 34.67385 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.1
• LOG S: -1.92
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 6