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

• ChemBase编号: 530678
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1(C(=O)CC(C(=O)NCC2(N(C)C)CCOCC2)C1)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)NCC1(CCOCC1)N(C)C
• InChI: InChI=1S/C19H28N4O3/c1-22(2)19(5-8-26-9-6-19)14-21-18(25)16-10-17(24)23(13-16)12-15-4-3-7-20-11-15/h3-4,7,11,16H,5-6,8-10,12-14H2,1-2H3,(H,21,25)
• InChIKey: VITQTCFAZJJETC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.443098
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.4732733
• LogD (pH = 7.4): -2.8613985
• Log P: -1.1501478
• 摩尔折射率: 98.7993 cm^3
• 极化性: 38.40369 Å^3
• 极化表面积: 74.77 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: -1.32
• LOG S: -0.71
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6