1-(4-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}piperidin-1-yl)butan-1-one

• ChemBase编号: 620003
• 分子式: C18H33N3O
• 平均质量: 307.47412
• 单一同位素质量: 307.26236269
• SMILES: N1(C(=O)CCC)CCC(N2CCC3(CN(CC3)C)CC2)CC1
• Canonical SMILES: CCCC(=O)N1CCC(CC1)N1CCC2(CC1)CCN(C2)C
• InChI: InChI=1S/C18H33N3O/c1-3-4-17(22)21-10-5-16(6-11-21)20-13-8-18(9-14-20)7-12-19(2)15-18/h16H,3-15H2,1-2H3
• InChIKey: HAOLXCKUIRQHCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}piperidin-1-yl)butan-1-one
• IUPAC传统名: 1-(4-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}piperidin-1-yl)butan-1-one
• 别名: 8-(1-butyrylpiperidin-4-yl)-2-methyl-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -5.7185493
• LogD (pH = 7.4): -3.273468
• Log P: 0.98084927
• 摩尔折射率: 91.8739 cm^3
• 极化性: 35.96096 Å^3
• 极化表面积: 26.79 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: 0.3
• LOG S: -3.0
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3