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

• ChemBase编号: 698379
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1c(C)cc([nH]c1=O)C)C
• InChI: InChI=1S/C20H31N3O2/c1-13(2)17-12-23(9-5-8-22(17)11-16-6-7-16)20(25)18-14(3)10-15(4)21-19(18)24/h10,13,16-17H,5-9,11-12H2,1-4H3,(H,21,24)
• InChIKey: AVULNAQWGOTTFA-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]-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepane-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
• 别名: 3-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-4,6-dimethyl-2(1H)-pyridinone

理论计算性质

Provided by Chembridge

• Log P: 2.25
• LOG S: -3.64
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 102.1082 cm^3
• 极化性: 38.838844 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.051861
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7331079
• LogD (pH = 7.4): -0.5541296
• Log P: 1.485763