N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 467066
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: C1(C(=O)N(CC2(CO)CCOCC2)C)CN(C(=O)C1)Cc1ccncc1
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)C1CC(=O)N(C1)Cc1ccncc1)C
• InChI: InChI=1S/C19H27N3O4/c1-21(13-19(14-23)4-8-26-9-5-19)18(25)16-10-17(24)22(12-16)11-15-2-6-20-7-3-15/h2-3,6-7,16,23H,4-5,8-14H2,1H3
• InChIKey: BPMNXGIQZLZRCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methyl-5-oxo-1-(4-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.062606
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4206588
• LogD (pH = 7.4): -1.3126742
• Log P: -1.3110545
• 摩尔折射率: 96.7781 cm^3
• 极化性: 37.520508 Å^3
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.7
• LOG S: -0.39
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 6