4-(cyclopropylmethyl)-1-(4-methylpyridine-3-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 704383
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(C(CN(C(=O)c2c(ccnc2)C)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)c1cnccc1C)C
• InChI: InChI=1S/C19H27N3O2/c1-13(2)17-12-21(19(24)16-10-20-8-6-14(16)3)9-7-18(23)22(17)11-15-4-5-15/h6,8,10,13,15,17H,4-5,7,9,11-12H2,1-3H3
• InChIKey: GSBZEMUMTHSMNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-(4-methylpyridine-3-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-(4-methylpyridine-3-carbonyl)-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-[(4-methylpyridin-3-yl)carbonyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7890655
• LogD (pH = 7.4): 1.8348906
• Log P: 1.8355154
• 摩尔折射率: 93.6011 cm^3
• 极化性: 35.881104 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 1.29
• LOG S: -2.7
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4