7-cyclopentanecarbonyl-2-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2,7-diazaspiro[4.5]decane

• ChemBase编号: 644882
• 分子式: C23H41N3O2
• 平均质量: 391.59054
• 单一同位素质量: 391.31987757
• SMILES: N1(C(=O)C2CCCC2)CC2(CN(CC3CCN(CC3)CCOC)CC2)CCC1
• Canonical SMILES: COCCN1CCC(CC1)CN1CCC2(C1)CCCN(C2)C(=O)C1CCCC1
• InChI: InChI=1S/C23H41N3O2/c1-28-16-15-24-12-7-20(8-13-24)17-25-14-10-23(18-25)9-4-11-26(19-23)22(27)21-5-2-3-6-21/h20-21H,2-19H2,1H3
• InChIKey: BLBWGMUPVSWZFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopentanecarbonyl-2-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-cyclopentanecarbonyl-2-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2,7-diazaspiro[4.5]decane
• 别名: 7-(cyclopentylcarbonyl)-2-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2,7-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): -4.4324636
• LogD (pH = 7.4): -1.9591082
• Log P: 2.0742111
• 摩尔折射率: 114.9547 cm^3
• 极化性: 45.129665 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.41
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6