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

• ChemBase编号: 525372
• 分子式: C18H26ClN3O2
• 平均质量: 351.87094
• 单一同位素质量: 351.17135477
• SMILES: c1(C(=O)N2CC(N(CC3CC3)CCC2)C(C)C)c(=O)[nH]cc(c1)Cl
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1cc(Cl)c[nH]c1=O)C
• InChI: InChI=1S/C18H26ClN3O2/c1-12(2)16-11-22(7-3-6-21(16)10-13-4-5-13)18(24)15-8-14(19)9-20-17(15)23/h8-9,12-13,16H,3-7,10-11H2,1-2H3,(H,20,23)
• InChIKey: APZGMWNXLGEATC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.09711
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.660901
• LogD (pH = 7.4): -0.45082396
• Log P: 0.876192
• 摩尔折射率: 96.7233 cm^3
• 极化性: 37.00673 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: 1.26
• LOG S: -2.84
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4