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

• ChemBase编号: 522558
• 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)n(ccc1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1cccn(c1=O)C
• InChI: InChI=1S/C17H25N3O4/c1-18-4-2-3-15(16(18)22)17(23)20-10-13(14(11-20)12-21)9-19-5-7-24-8-6-19/h2-4,13-14,21H,5-12H2,1H3/t13-,14-/m1/s1
• InChIKey: YMWDFYDLHKBQMC-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3787892
• LogD (pH = 7.4): -1.9008921
• Log P: -1.696064
• 摩尔折射率: 91.5772 cm^3
• 极化性: 34.670467 Å^3
• 极化表面积: 73.32 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: 1
• Log P: -2.56
• LOG S: -0.77
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 4