1-{2-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 464999
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: N1(C(=O)Cn2c(=O)cccc2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)Cn1ccccc1=O
• InChI: InChI=1S/C17H25N3O4/c21-13-15-11-20(10-14(15)9-18-5-7-24-8-6-18)17(23)12-19-4-2-1-3-16(19)22/h1-4,14-15,21H,5-13H2/t14-,15-/m1/s1
• InChIKey: DZXUQNXRPDBGDS-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.362498
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4584994
• LogD (pH = 7.4): -1.9988858
• Log P: -1.8053238
• 摩尔折射率: 91.5875 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.95
• LOG S: -1.29
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 5