5-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidine-1-carbonyl]-2-methyl-1,4-dihydropyridin-4-one

• ChemBase编号: 661659
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCOCC2)c(=O)cc([nH]c1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1c[nH]c(cc1=O)C
• InChI: InChI=1S/C17H25N3O4/c1-12-6-16(22)15(7-18-12)17(23)20-9-13(14(10-20)11-21)8-19-2-4-24-5-3-19/h6-7,13-14,21H,2-5,8-11H2,1H3,(H,18,22)/t13-,14-/m1/s1
• InChIKey: UUVLSIPSKWAHSX-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.123382
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4829535
• LogD (pH = 7.4): -1.5101023
• Log P: -1.4607776
• 摩尔折射率: 92.0707 cm^3
• 极化性: 34.670467 Å^3
• 极化表面积: 82.11 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: 5
• 质子供体: 2
• Log P: -2.73
• LOG S: -0.62
• 极化表面积: 85.87 Å^2
• 可自由旋转的化学键: 4