1-{7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(5-methyl-4H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase编号: 841490
• 分子式: C23H33N5O3
• 平均质量: 427.53982
• 单一同位素质量: 427.25833994
• SMILES: N1(C(=O)CCc2nnc([nH]2)C)CC2(CN(Cc3c(c(OC)ccc3)OC)CCC2)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1)CCN(C2)C(=O)CCc1nnc([nH]1)C
• InChI: InChI=1S/C23H33N5O3/c1-17-24-20(26-25-17)8-9-21(29)28-13-11-23(16-28)10-5-12-27(15-23)14-18-6-4-7-19(30-2)22(18)31-3/h4,6-7H,5,8-16H2,1-3H3,(H,24,25,26)
• InChIKey: RFBHNBPFMGMYGX-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}-3-(5-methyl-4H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-{7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(5-methyl-4H-1,2,4-triazol-3-yl)propan-1-one
• 别名: 7-(2,3-dimethoxybenzyl)-2-[3-(5-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 10.774865
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9791237
• LogD (pH = 7.4): -0.22580397
• Log P: 0.56263876
• 摩尔折射率: 120.9399 cm^3
• 极化性: 46.04218 Å^3
• 极化表面积: 83.58 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: 6
• 质子供体: 1
• Log P: 0.39
• LOG S: -3.54
• 极化表面积: 83.58 Å^2
• 可自由旋转的化学键: 5