2-ethyl-1-(9-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-3,9-diazaspiro[5.5]undecan-3-yl)butan-1-one

• ChemBase编号: 701764
• 分子式: C22H36N4O2
• 平均质量: 388.54684
• 单一同位素质量: 388.28382641
• SMILES: N1(C(=O)C(CC)CC)CCC2(CC1)CCN(Cc1cnc(nc1)COC)CC2
• Canonical SMILES: COCc1ncc(cn1)CN1CCC2(CC1)CCN(CC2)C(=O)C(CC)CC
• InChI: InChI=1S/C22H36N4O2/c1-4-19(5-2)21(27)26-12-8-22(9-13-26)6-10-25(11-7-22)16-18-14-23-20(17-28-3)24-15-18/h14-15,19H,4-13,16-17H2,1-3H3
• InChIKey: WFBHCVCXPBIXIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-(9-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-3,9-diazaspiro[5.5]undecan-3-yl)butan-1-one
• IUPAC传统名: 2-ethyl-1-(9-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-3,9-diazaspiro[5.5]undecan-3-yl)butan-1-one
• 别名: 3-(2-ethylbutanoyl)-9-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-3,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.62587386
• LogD (pH = 7.4): 1.1513128
• Log P: 2.2993014
• 摩尔折射率: 112.708 cm^3
• 极化性: 43.64944 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.48
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7