2-cyclopentyl-9-[(3-methylpyridin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 440850
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1ncccc1C)CC2)C1CCCC1
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCN(CC2)Cc1ncccc1C
• InChI: InChI=1S/C21H31N3O/c1-17-5-4-12-22-19(17)15-23-13-10-21(11-14-23)9-8-20(25)24(16-21)18-6-2-3-7-18/h4-5,12,18H,2-3,6-11,13-16H2,1H3
• InChIKey: HEGUCLCLXKTXIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-9-[(3-methylpyridin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-9-[(3-methylpyridin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-9-[(3-methylpyridin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.076076925
• LogD (pH = 7.4): 1.8373417
• Log P: 2.5311086
• 摩尔折射率: 100.5381 cm^3
• 极化性: 39.368645 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.41
• LOG S: -2.45
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3