3-methyl-1-(9-{[1-(propan-2-yl)piperidin-4-yl]methyl}-3,9-diazaspiro[5.5]undecan-3-yl)butan-1-one

• ChemBase编号: 603844
• 分子式: C23H43N3O
• 平均质量: 377.60702
• 单一同位素质量: 377.34061301
• SMILES: N1(C(=O)CC(C)C)CCC2(CC1)CCN(CC1CCN(CC1)C(C)C)CC2
• Canonical SMILES: CC(CC(=O)N1CCC2(CC1)CCN(CC2)CC1CCN(CC1)C(C)C)C
• InChI: InChI=1S/C23H43N3O/c1-19(2)17-22(27)26-15-9-23(10-16-26)7-13-24(14-8-23)18-21-5-11-25(12-6-21)20(3)4/h19-21H,5-18H2,1-4H3
• InChIKey: OCXARHGROIIPJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(9-{[1-(propan-2-yl)piperidin-4-yl]methyl}-3,9-diazaspiro[5.5]undecan-3-yl)butan-1-one
• IUPAC传统名: 1-{9-[(1-isopropylpiperidin-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl}-3-methylbutan-1-one
• 别名: 3-[(1-isopropylpiperidin-4-yl)methyl]-9-(3-methylbutanoyl)-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): -3.7670135
• LogD (pH = 7.4): -1.1079583
• Log P: 2.7905133
• 摩尔折射率: 115.1629 cm^3
• 极化性: 45.18247 Å^3
• 极化表面积: 26.79 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: 3.9
• LOG S: -5.28
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5