1-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]-2-(pyridin-3-yl)ethane-1,2-dione

• ChemBase编号: 466072
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(C(=O)C(=O)c2cnccc2)CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)C(=O)c1cccnc1)C
• InChI: InChI=1S/C19H27N3O2/c1-14(2)17-13-22(10-4-9-21(17)12-15-6-7-15)19(24)18(23)16-5-3-8-20-11-16/h3,5,8,11,14-15,17H,4,6-7,9-10,12-13H2,1-2H3
• InChIKey: KCDMZLAWXZWZKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]-2-(pyridin-3-yl)ethane-1,2-dione
• IUPAC传统名: 1-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]-2-(pyridin-3-yl)ethane-1,2-dione
• 别名: 2-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]-2-oxo-1-pyridin-3-ylethanone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.109151
• LogD (pH = 7.4): 0.60496867
• Log P: 1.9049515
• 摩尔折射率: 93.9863 cm^3
• 极化性: 36.53713 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: 4
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.17
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5