N,N-diethyl-9-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-3,9-diazaspiro[5.5]undecane-3-carboxamide

• ChemBase编号: 644036
• 分子式: C21H35N5O2
• 平均质量: 389.5349
• 单一同位素质量: 389.27907539
• SMILES: C(=O)(N1CCC2(CC1)CCN(Cc1cnc(nc1)COC)CC2)N(CC)CC
• Canonical SMILES: COCc1ncc(cn1)CN1CCC2(CC1)CCN(CC2)C(=O)N(CC)CC
• InChI: InChI=1S/C21H35N5O2/c1-4-25(5-2)20(27)26-12-8-21(9-13-26)6-10-24(11-7-21)16-18-14-22-19(17-28-3)23-15-18/h14-15H,4-13,16-17H2,1-3H3
• InChIKey: BVDFESOWXLOGHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-9-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-3,9-diazaspiro[5.5]undecane-3-carboxamide
• IUPAC传统名: N,N-diethyl-9-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-3,9-diazaspiro[5.5]undecane-3-carboxamide
• 别名: N,N-diethyl-9-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-3,9-diazaspiro[5.5]undecane-3-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 0.02545302
• Log P: 1.1734415
• 摩尔折射率: 112.2719 cm^3
• 极化性: 42.94805 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7517332

Provided by Chembridge

• Log P: 1.28
• LOG S: -3.13
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0