7-[(2,3-dimethoxyphenyl)methyl]-2-(thian-4-yl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 630860
• 分子式: C22H34N2O2S
• 平均质量: 390.58256
• 单一同位素质量: 390.23409934
• SMILES: N1(CC2(CN(Cc3c(c(OC)ccc3)OC)CCC2)CC1)C1CCSCC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1)CCN(C2)C1CCSCC1
• InChI: InChI=1S/C22H34N2O2S/c1-25-20-6-3-5-18(21(20)26-2)15-23-11-4-9-22(16-23)10-12-24(17-22)19-7-13-27-14-8-19/h3,5-6,19H,4,7-17H2,1-2H3
• InChIKey: LIFWEMFSBOPOAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-dimethoxyphenyl)methyl]-2-(thian-4-yl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2,3-dimethoxyphenyl)methyl]-2-(thian-4-yl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(2,3-dimethoxybenzyl)-2-(tetrahydro-2H-thiopyran-4-yl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8768287
• LogD (pH = 7.4): -0.073254555
• Log P: 2.9997425
• 摩尔折射率: 114.7618 cm^3
• 极化性: 45.080074 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.14
• LOG S: -2.08
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 3