1-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 722734
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: N1(C(=O)CCN(Cc2n(cnc2)C2CCCC2)CC1C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)Cc1cncn1C1CCCC1)C
• InChI: InChI=1S/C21H34N4O/c1-16(2)20-14-23(10-9-21(26)24(20)12-17-7-8-17)13-19-11-22-15-25(19)18-5-3-4-6-18/h11,15-18,20H,3-10,12-14H2,1-2H3
• InChIKey: UJMYOOIAOVQSFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 1-[(3-cyclopentylimidazol-4-yl)methyl]-4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-5-one
• 别名: 1-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-4-(cyclopropylmethyl)-3-isopropyl-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): 0.7077912
• LogD (pH = 7.4): 2.2001786
• Log P: 2.5630798
• 摩尔折射率: 104.5299 cm^3
• 极化性: 40.754913 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.94
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6