2-cyclopentyl-1-{9-[(1-methylpiperidin-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl}ethan-1-one

• ChemBase编号: 339659
• 分子式: C23H41N3O
• 平均质量: 375.59114
• 单一同位素质量: 375.32496295
• SMILES: N1(C(=O)CC2CCCC2)CCC2(CC1)CCN(CC1CCN(CC1)C)CC2
• Canonical SMILES: CN1CCC(CC1)CN1CCC2(CC1)CCN(CC2)C(=O)CC1CCCC1
• InChI: InChI=1S/C23H41N3O/c1-24-12-6-21(7-13-24)19-25-14-8-23(9-15-25)10-16-26(17-11-23)22(27)18-20-4-2-3-5-20/h20-21H,2-19H2,1H3
• InChIKey: VTYUDXBNFRZXHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-1-{9-[(1-methylpiperidin-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl}ethan-1-one
• IUPAC传统名: 2-cyclopentyl-1-{9-[(1-methylpiperidin-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl}ethanone
• 别名: 3-(cyclopentylacetyl)-9-[(1-methylpiperidin-4-yl)methyl]-3,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.174409
• LogD (pH = 7.4): -1.3056524
• Log P: 2.4425418
• 摩尔折射率: 113.3953 cm^3
• 极化性: 44.448112 Å^3
• 极化表面积: 26.79 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: 3.64
• LOG S: -5.05
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4