7-[(2,3-dimethoxyphenyl)methyl]-2-[(2-methoxypyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 768369
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: c1(c(c(OC)ccc1)OC)CN1CC2(CN(Cc3cnc(nc3)OC)CC2)CCC1
• Canonical SMILES: COc1ncc(cn1)CN1CCC2(C1)CCCN(C2)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C23H32N4O3/c1-28-20-7-4-6-19(21(20)29-2)15-26-10-5-8-23(16-26)9-11-27(17-23)14-18-12-24-22(30-3)25-13-18/h4,6-7,12-13H,5,8-11,14-17H2,1-3H3
• InChIKey: JVNRNIPXSODZJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-dimethoxyphenyl)methyl]-2-[(2-methoxypyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2,3-dimethoxyphenyl)methyl]-2-[(2-methoxypyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 7-(2,3-dimethoxybenzyl)-2-[(2-methoxy-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): -1.6174937
• LogD (pH = 7.4): 1.0317278
• Log P: 2.4691598
• 摩尔折射率: 117.9948 cm^3
• 极化性: 45.700703 Å^3
• 极化表面积: 59.95 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: 7
• 质子供体: 0
• Log P: 2.97
• LOG S: -1.52
• 极化表面积: 59.95 Å^2
• 可自由旋转的化学键: 4