5-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carbonyl]-1-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 656301
• 分子式: C17H27N3O4
• 平均质量: 337.41398
• 单一同位素质量: 337.20015636
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CCOC)C)cn(c(=O)cc1)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc(=O)n(c1)C)C
• InChI: InChI=1S/C17H27N3O4/c1-18(6-7-24-3)8-14-10-20(11-15(14)12-21)17(23)13-4-5-16(22)19(2)9-13/h4-5,9,14-15,21H,6-8,10-12H2,1-3H3/t14-,15-/m1/s1
• InChIKey: OQJPYYBHLFZKIU-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carbonyl]-1-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carbonyl]-1-methylpyridin-2-one
• 别名: 5-[((3R*,4R*)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-pyrrolidinyl)carbonyl]-1-methyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.8449564
• LogD (pH = 7.4): -3.2234316
• Log P: -1.6767282
• 摩尔折射率: 93.4711 cm^3
• 极化性: 35.388485 Å^3
• 极化表面积: 73.32 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: 5
• 质子供体: 1
• Log P: -2.99
• LOG S: -0.42
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 7