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

• ChemBase编号: 707875
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: c1(C(=O)N2CC(N(CC3CC3)CCC2)C(C)C)c(=O)[nH]c(cc1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1ccc([nH]c1=O)C(C)C)C
• InChI: InChI=1S/C21H33N3O2/c1-14(2)18-9-8-17(20(25)22-18)21(26)24-11-5-10-23(12-16-6-7-16)19(13-24)15(3)4/h8-9,14-16,19H,5-7,10-13H2,1-4H3,(H,22,25)
• InChIKey: UMJONCXBLFNQBN-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]-6-(propan-2-yl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepane-1-carbonyl]-6-isopropyl-1H-pyridin-2-one
• 别名: 3-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-6-isopropylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.731985
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0887977
• LogD (pH = 7.4): 0.09082542
• Log P: 2.094548
• 摩尔折射率: 106.8218 cm^3
• 极化性: 40.680706 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.99
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 5