1-[2-(dimethylamino)ethyl]-4-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 371992
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: C1(C(=O)N2CCN(c3c(cncc3)C)CCC2)CN(C(=O)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)N1CCCN(CC1)c1ccncc1C)C
• InChI: InChI=1S/C20H31N5O2/c1-16-14-21-6-5-18(16)23-7-4-8-24(12-11-23)20(27)17-13-19(26)25(15-17)10-9-22(2)3/h5-6,14,17H,4,7-13,15H2,1-3H3
• InChIKey: NSLANNJTSRPXFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-4-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-4-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
• 别名: 1-[2-(dimethylamino)ethyl]-4-{[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]carbonyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.0634203
• LogD (pH = 7.4): -2.2479076
• Log P: -0.22427873
• 摩尔折射率: 107.1735 cm^3
• 极化性: 40.605404 Å^3
• 极化表面积: 59.99 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: 4
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.64
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 5