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

• ChemBase编号: 389858
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C(=O)CCN(Cc2c(c(ccn2)OC)OC)CC1C(C)C)CC1CC1
• Canonical SMILES: COc1c(nccc1OC)CN1CCC(=O)N(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C20H31N3O3/c1-14(2)17-13-22(10-8-19(24)23(17)11-15-5-6-15)12-16-20(26-4)18(25-3)7-9-21-16/h7,9,14-15,17H,5-6,8,10-13H2,1-4H3
• InChIKey: PFPDDDBGVNZWLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-[(3,4-dimethoxypyridin-2-yl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-1-[(3,4-dimethoxypyridin-2-yl)methyl]-3-isopropyl-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-1-[(3,4-dimethoxypyridin-2-yl)methyl]-3-isopropyl-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8082249
• LogD (pH = 7.4): 1.6922177
• Log P: 1.7316277
• 摩尔折射率: 100.635 cm^3
• 极化性: 39.684334 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.94
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7