2-{[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 339364
• 分子式: C20H33N3O
• 平均质量: 331.49552
• 单一同位素质量: 331.26236269
• SMILES: c1(c([nH]cc(c1=O)C)CN1CC(N(CC2CC2)CCC1)C(C)C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)Cc1[nH]cc(c(=O)c1C)C)C
• InChI: InChI=1S/C20H33N3O/c1-14(2)19-13-22(8-5-9-23(19)11-17-6-7-17)12-18-16(4)20(24)15(3)10-21-18/h10,14,17,19H,5-9,11-13H2,1-4H3,(H,21,24)
• InChIKey: ZFEBZUISNFUAHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.837963
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.65669376
• LogD (pH = 7.4): 0.36763027
• Log P: 2.9204888
• 摩尔折射率: 101.6921 cm^3
• 极化性: 39.172737 Å^3
• 极化表面积: 35.58 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: 3.04
• LOG S: -3.21
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 5