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

• ChemBase编号: 699803
• 分子式: C16H25N3O4
• 平均质量: 323.3874
• 单一同位素质量: 323.1845063
• SMILES: N1(C(=O)c2c[nH]c(=O)cc2)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc(=O)[nH]c1)C
• InChI: InChI=1S/C16H25N3O4/c1-18(5-6-23-2)8-13-9-19(10-14(13)11-20)16(22)12-3-4-15(21)17-7-12/h3-4,7,13-14,20H,5-6,8-11H2,1-2H3,(H,17,21)/t13-,14-/m1/s1
• InChIKey: ZTWDHZRXRCNKRF-ZIAGYGMSSA-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]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 5-[((3R*,4R*)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-pyrrolidinyl)carbonyl]-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.596806
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.0683985
• LogD (pH = 7.4): -3.446921
• Log P: -2.0234601
• 摩尔折射率: 88.5744 cm^3
• 极化性: 33.55453 Å^3
• 极化表面积: 82.11 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: 2
• Log P: -3.34
• LOG S: -0.02
• 极化表面积: 85.87 Å^2
• 可自由旋转的化学键: 7