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

• ChemBase编号: 510605
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: N1(C(CN(C(=O)Cn2c(ncc2)C)CCC1)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)Cn1ccnc1C)C
• InChI: InChI=1S/C18H30N4O/c1-14(2)17-12-22(9-4-8-21(17)11-16-5-6-16)18(23)13-20-10-7-19-15(20)3/h7,10,14,16-17H,4-6,8-9,11-13H2,1-3H3
• InChIKey: PCTJUKWCACDUEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]-2-(2-methyl-1H-imidazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]-2-(2-methylimidazol-1-yl)ethanone
• 别名: 1-(cyclopropylmethyl)-2-isopropyl-4-[(2-methyl-1H-imidazol-1-yl)acetyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.090918
• LogD (pH = 7.4): -1.0670937
• Log P: 1.3116362
• 摩尔折射率: 92.3223 cm^3
• 极化性: 35.96361 Å^3
• 极化表面积: 41.37 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: 2.07
• LOG S: -3.29
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5