7-cyclopentyl-2-{[6-(dimethylamino)pyridin-3-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 548671
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: C1(=O)C2(CN(Cc3cnc(N(C)C)cc3)CC2)CCCN1C1CCCC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1ccc(nc1)N(C)C)C1CCCC1
• InChI: InChI=1S/C21H32N4O/c1-23(2)19-9-8-17(14-22-19)15-24-13-11-21(16-24)10-5-12-25(20(21)26)18-6-3-4-7-18/h8-9,14,18H,3-7,10-13,15-16H2,1-2H3
• InChIKey: UTAZCDCPPYQOFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopentyl-2-{[6-(dimethylamino)pyridin-3-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclopentyl-2-{[6-(dimethylamino)pyridin-3-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclopentyl-2-{[6-(dimethylamino)pyridin-3-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.56227624
• LogD (pH = 7.4): 1.007421
• Log P: 2.7060823
• 摩尔折射率: 106.212 cm^3
• 极化性: 40.57976 Å^3
• 极化表面积: 39.68 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: 2.56
• LOG S: -3.99
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4