1-{7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 734737
• 分子式: C23H33N5O3
• 平均质量: 427.53982
• 单一同位素质量: 427.25833994
• SMILES: N1(C(=O)CCCn2ncnc2)CC2(CN(Cc3c(c(OC)ccc3)OC)CCC2)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1)CCN(C2)C(=O)CCCn1cncn1
• InChI: InChI=1S/C23H33N5O3/c1-30-20-7-3-6-19(22(20)31-2)14-26-11-5-9-23(15-26)10-13-27(16-23)21(29)8-4-12-28-18-24-17-25-28/h3,6-7,17-18H,4-5,8-16H2,1-2H3
• InChIKey: GEWMKPSQRACXPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-{7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 7-(2,3-dimethoxybenzyl)-2-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-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): -1.2251815
• LogD (pH = 7.4): 0.54589367
• Log P: 1.315566
• 摩尔折射率: 131.6107 cm^3
• 极化性: 46.110104 Å^3
• 极化表面积: 72.72 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: 7
• 质子供体: 0
• Log P: 1.82
• LOG S: -2.12
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 6