5-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-2-methyl-1,4-dihydropyridin-4-one

• ChemBase编号: 404469
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: c1(C(=O)N2CC(N(CC3CC3)CCC2)C(C)C)c(=O)cc([nH]c1)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1c[nH]c(cc1=O)C)C
• InChI: InChI=1S/C19H29N3O2/c1-13(2)17-12-22(8-4-7-21(17)11-15-5-6-15)19(24)16-10-20-14(3)9-18(16)23/h9-10,13,15,17H,4-8,11-12H2,1-3H3,(H,20,23)
• InChIKey: RUIUSBPUVSLUIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-2-methyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 5-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepane-1-carbonyl]-2-methyl-1H-pyridin-4-one
• 别名: 5-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-2-methyl-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 12.123721
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4831929
• LogD (pH = 7.4): 0.13004218
• Log P: 1.6952038
• 摩尔折射率: 97.3973 cm^3
• 极化性: 36.99744 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.69
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4