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

• ChemBase编号: 584806
• 分子式: C24H34N4O2S
• 平均质量: 442.61736
• 单一同位素质量: 442.24024735
• SMILES: c1(c(c(OC)ccc1)OC)CN1CC2(CN(Cc3cnc(nc3)SCC)CC2)CCC1
• Canonical SMILES: CCSc1ncc(cn1)CN1CCC2(C1)CCCN(C2)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C24H34N4O2S/c1-4-31-23-25-13-19(14-26-23)15-28-12-10-24(18-28)9-6-11-27(17-24)16-20-7-5-8-21(29-2)22(20)30-3/h5,7-8,13-14H,4,6,9-12,15-18H2,1-3H3
• InChIKey: AYPJJOQSRBWWBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.40499523
• LogD (pH = 7.4): 2.1452081
• Log P: 3.5080783
• 摩尔折射率: 129.0883 cm^3
• 极化性: 49.93692 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.75
• LOG S: -3.0
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 5