3-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-1-ethyl-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 790598
• 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(cc1C)C)CC)C(=O)N1CCN(C2CCCC2)CCC1
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)N1CCCN(CC1)C1CCCC1)C
• InChI: InChI=1S/C20H31N3O2/c1-4-23-16(3)14-15(2)18(20(23)25)19(24)22-11-7-10-21(12-13-22)17-8-5-6-9-17/h14,17H,4-13H2,1-3H3
• InChIKey: VLCYKDAMRQMIDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6890483
• LogD (pH = 7.4): -0.11553001
• Log P: 1.5322137
• 摩尔折射率: 102.8103 cm^3
• 极化性: 38.838844 Å^3
• 极化表面积: 43.86 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.73
• 极化表面积: 45.55 Å^2