7-[(2,3-dimethoxyphenyl)methyl]-2-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decane

• ChemBase编号: 465392
• 分子式: C25H36N4O3
• 平均质量: 440.57834
• 单一同位素质量: 440.27874103
• SMILES: c1(c(c(OC)ccc1)OC)CN1CC2(CN(Cc3cnc(nc3)CCOC)CC2)CCC1
• Canonical SMILES: COCCc1ncc(cn1)CN1CCC2(C1)CCCN(C2)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C25H36N4O3/c1-30-13-8-23-26-14-20(15-27-23)16-29-12-10-25(19-29)9-5-11-28(18-25)17-21-6-4-7-22(31-2)24(21)32-3/h4,6-7,14-15H,5,8-13,16-19H2,1-3H3
• InChIKey: GMEBDCJFQZGNIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-dimethoxyphenyl)methyl]-2-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2,3-dimethoxyphenyl)methyl]-2-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decane
• 别名: 7-(2,3-dimethoxybenzyl)-2-{[2-(2-methoxyethyl)-5-pyrimidinyl]methyl}-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.933285
• LogD (pH = 7.4): 0.83120257
• Log P: 2.3562076
• 摩尔折射率: 127.3628 cm^3
• 极化性: 49.313618 Å^3
• 极化表面积: 59.95 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.78
• LOG S: -1.77
• 极化表面积: 59.95 Å^2
• 可自由旋转的化学键: 6