1-(2-cyclopentylacetyl)-4-(cyclopropylmethyl)-1,4-diazepan-5-one

• ChemBase编号: 748681
• 分子式: C16H26N2O2
• 平均质量: 278.38984
• 单一同位素质量: 278.19942808
• SMILES: N1(C(=O)CCN(C(=O)CC2CCCC2)CC1)CC1CC1
• Canonical SMILES: O=C(N1CCC(=O)N(CC1)CC1CC1)CC1CCCC1
• InChI: InChI=1S/C16H26N2O2/c19-15-7-8-17(9-10-18(15)12-14-5-6-14)16(20)11-13-3-1-2-4-13/h13-14H,1-12H2
• InChIKey: NOPGIMODZGTCRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclopentylacetyl)-4-(cyclopropylmethyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-(2-cyclopentylacetyl)-4-(cyclopropylmethyl)-1,4-diazepan-5-one
• 别名: 1-(cyclopentylacetyl)-4-(cyclopropylmethyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2390562
• LogD (pH = 7.4): 1.2390567
• Log P: 1.2390567
• 摩尔折射率: 77.8082 cm^3
• 极化性: 30.43537 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.35
• LOG S: -1.56
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4