1-(1-cyclopropyl-1H-pyrrole-2-carbonyl)-4-[2-(dimethylamino)ethyl]-1,4-diazepan-5-one

• ChemBase编号: 660713
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1(n(C2CC2)ccc1)C(=O)N1CCC(=O)N(CC1)CCN(C)C
• Canonical SMILES: CN(CCN1CCN(CCC1=O)C(=O)c1cccn1C1CC1)C
• InChI: InChI=1S/C17H26N4O2/c1-18(2)10-11-19-12-13-20(9-7-16(19)22)17(23)15-4-3-8-21(15)14-5-6-14/h3-4,8,14H,5-7,9-13H2,1-2H3
• InChIKey: DVGZJJGPXZKIAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropyl-1H-pyrrole-2-carbonyl)-4-[2-(dimethylamino)ethyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-(1-cyclopropylpyrrole-2-carbonyl)-4-[2-(dimethylamino)ethyl]-1,4-diazepan-5-one
• 别名: 1-[(1-cyclopropyl-1H-pyrrol-2-yl)carbonyl]-4-[2-(dimethylamino)ethyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.6917706
• LogD (pH = 7.4): -0.93645364
• Log P: 0.16288923
• 摩尔折射率: 90.1237 cm^3
• 极化性: 34.17994 Å^3
• 极化表面积: 48.79 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: 3
• 质子供体: 0
• Log P: -1.23
• LOG S: -1.78
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 5