8-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2-methyl-2,8-diazaspiro[4.5]decane

• ChemBase编号: 408650
• 分子式: C18H35N3O
• 平均质量: 309.49
• 单一同位素质量: 309.27801276
• SMILES: N1(CC2CCN(CC2)CCOC)CCC2(CN(CC2)C)CC1
• Canonical SMILES: COCCN1CCC(CC1)CN1CCC2(CC1)CCN(C2)C
• InChI: InChI=1S/C18H35N3O/c1-19-10-5-18(16-19)6-11-21(12-7-18)15-17-3-8-20(9-4-17)13-14-22-2/h17H,3-16H2,1-2H3
• InChIKey: QRIXOZHQEVSAID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -8.732372
• LogD (pH = 7.4): -4.483648
• Log P: 1.0224757
• 摩尔折射率: 94.2363 cm^3
• 极化性: 36.980816 Å^3
• 极化表面积: 18.95 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: 4
• 质子供体: 0
• Log P: 1.39
• LOG S: -1.64
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 5