N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 440859
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCCC1N(C(=O)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(CCNC(=O)c2c(C)cc([nH]c2=O)C)CCC1=O)C
• InChI: InChI=1S/C18H28N4O3/c1-12-11-13(2)20-18(25)16(12)17(24)19-8-7-14-5-6-15(23)22(14)10-9-21(3)4/h11,14H,5-10H2,1-4H3,(H,19,24)(H,20,25)
• InChIKey: KUVXDKHXVAEYBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(2-{1-[2-(dimethylamino)ethyl]-5-oxo-2-pyrrolidinyl}ethyl)-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.0361
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7770784
• LogD (pH = 7.4): -2.0217717
• Log P: -0.9228144
• 摩尔折射率: 98.6799 cm^3
• 极化性: 37.11309 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.79
• LOG S: -2.38
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 7