9-{1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-yl}-6-oxa-9-azaspiro[4.5]decane

• ChemBase编号: 498369
• 分子式: C22H35N5O
• 平均质量: 385.5462
• 单一同位素质量: 385.28416077
• SMILES: n1c(nc(cc1N1CCC(N2CC3(OCC2)CCCC3)CC1)C)N1CCCC1
• Canonical SMILES: Cc1cc(nc(n1)N1CCCC1)N1CCC(CC1)N1CCOC2(C1)CCCC2
• InChI: InChI=1S/C22H35N5O/c1-18-16-20(24-21(23-18)26-10-4-5-11-26)25-12-6-19(7-13-25)27-14-15-28-22(17-27)8-2-3-9-22/h16,19H,2-15,17H2,1H3
• InChIKey: MYGIHIQRMHDEOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-yl}-6-oxa-9-azaspiro[4.5]decane
• IUPAC传统名: 9-{1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-yl}-6-oxa-9-azaspiro[4.5]decane
• 别名: 9-[1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-4-yl]-6-oxa-9-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3420857
• LogD (pH = 7.4): 1.7214262
• Log P: 3.1630106
• 摩尔折射率: 114.7999 cm^3
• 极化性: 43.186745 Å^3
• 极化表面积: 44.73 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: 4
• 质子供体: 0
• Log P: 3.77
• LOG S: -4.22
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 3