4-(cyclopropylmethyl)-3-(propan-2-yl)-1-[2-(pyridin-3-yl)acetyl]-1,4-diazepan-5-one

• ChemBase编号: 646591
• 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)Cc2cnccc2)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)Cc1cccnc1)C
• InChI: InChI=1S/C19H27N3O2/c1-14(2)17-13-21(19(24)10-16-4-3-8-20-11-16)9-7-18(23)22(17)12-15-5-6-15/h3-4,8,11,14-15,17H,5-7,9-10,12-13H2,1-2H3
• InChIKey: IDDHBFAAZBZRRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-3-(propan-2-yl)-1-[2-(pyridin-3-yl)acetyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-[2-(pyridin-3-yl)acetyl]-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-(3-pyridinylacetyl)-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): 1.2212248
• LogD (pH = 7.4): 1.3011124
• Log P: 1.3022593
• 摩尔折射率: 92.6113 cm^3
• 极化性: 36.169495 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 1.51
• LOG S: -1.59
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5