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

• ChemBase编号: 351860
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: N1(C(=O)c2cc(=O)n(cc2)C)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1ccn(c(=O)c1)C
• InChI: InChI=1S/C17H25N3O4/c1-18-3-2-13(8-16(18)22)17(23)20-10-14(15(11-20)12-21)9-19-4-6-24-7-5-19/h2-3,8,14-15,21H,4-7,9-12H2,1H3/t14-,15-/m1/s1
• InChIKey: QNYVNTOFLMYFLV-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

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

JChem

• 质子供体: 1
• LogD (pH = 5.5): -3.530979
• LogD (pH = 7.4): -2.0530813
• Log P: -1.8482533
• 摩尔折射率: 91.5021 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
• Acid pKa: 15.417323
• 质子受体: 5