3-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-1,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 823476
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)N1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1ccc(n(c1=O)C)C)C
• InChI: InChI=1S/C20H31N3O2/c1-14(2)18-13-23(11-5-10-22(18)12-16-7-8-16)20(25)17-9-6-15(3)21(4)19(17)24/h6,9,14,16,18H,5,7-8,10-13H2,1-4H3
• InChIKey: GFZPCCBZEBNLGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-1,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepane-1-carbonyl]-1,6-dimethylpyridin-2-one
• 别名: 3-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-1,6-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7529413
• LogD (pH = 7.4): -0.57450694
• Log P: 1.6619902
• 摩尔折射率: 102.7229 cm^3
• 极化性: 38.838844 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.44
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4