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

• ChemBase编号: 822942
• 分子式: C22H41N3O2
• 平均质量: 379.57984
• 单一同位素质量: 379.31987757
• SMILES: N1(C(=O)C(C)C)CCC2(CC1)CCN(CC1CCN(CC1)CCOC)CC2
• Canonical SMILES: COCCN1CCC(CC1)CN1CCC2(CC1)CCN(CC2)C(=O)C(C)C
• InChI: InChI=1S/C22H41N3O2/c1-19(2)21(26)25-14-8-22(9-15-25)6-12-24(13-7-22)18-20-4-10-23(11-5-20)16-17-27-3/h19-20H,4-18H2,1-3H3
• InChIKey: XRKJHVWKGMPJKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(9-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-3,9-diazaspiro[5.5]undecan-3-yl)-2-methylpropan-1-one
• IUPAC传统名: 1-(9-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-3,9-diazaspiro[5.5]undecan-3-yl)-2-methylpropan-1-one
• 别名: 3-isobutyryl-9-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-3,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.7813864
• LogD (pH = 7.4): -1.8468947
• Log P: 1.7815534
• 摩尔折射率: 112.4639 cm^3
• 极化性: 44.01747 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: 2.24
• LOG S: -3.88
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6