4-(cyclopropylmethyl)-3-(propan-2-yl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-5-one

• ChemBase编号: 661060
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: N1(C(=O)CCN(CC1C(C)C)Cc1ncccc1)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)Cc1ccccn1)C
• InChI: InChI=1S/C18H27N3O/c1-14(2)17-13-20(12-16-5-3-4-9-19-16)10-8-18(22)21(17)11-15-6-7-15/h3-5,9,14-15,17H,6-8,10-13H2,1-2H3
• InChIKey: CHAIMFQBQYRNOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-3-(propan-2-yl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-(pyridin-2-ylmethyl)-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-(pyridin-2-ylmethyl)-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): 0.44754854
• LogD (pH = 7.4): 1.8724691
• Log P: 2.0469701
• 摩尔折射率: 87.7086 cm^3
• 极化性: 34.64741 Å^3
• 极化表面积: 36.44 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: 1.93
• LOG S: -1.75
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5