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

• ChemBase编号: 668809
• 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)Cc1ccncc1)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)Cc1ccncc1)C
• InChI: InChI=1S/C18H27N3O/c1-14(2)17-13-20(11-16-5-8-19-9-6-16)10-7-18(22)21(17)12-15-3-4-15/h5-6,8-9,14-15,17H,3-4,7,10-13H2,1-2H3
• InChIKey: JDFJYVXYSMVTTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-3-(propan-2-yl)-1-(pyridin-4-ylmethyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-(pyridin-4-ylmethyl)-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-(pyridin-4-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): -0.45143688
• LogD (pH = 7.4): 1.3076888
• Log P: 1.9654983
• 摩尔折射率: 88.2308 cm^3
• 极化性: 34.646305 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