2-(cyclopent-1-ene-1-carbonyl)-7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 692166
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: N1(C(=O)C2=CCCC2)CC2(CN(Cc3c(c(OC)ccc3)OC)CCC2)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1)CCN(C2)C(=O)C1=CCCC1
• InChI: InChI=1S/C23H32N2O3/c1-27-20-10-5-9-19(21(20)28-2)15-24-13-6-11-23(16-24)12-14-25(17-23)22(26)18-7-3-4-8-18/h5,7,9-10H,3-4,6,8,11-17H2,1-2H3
• InChIKey: QMEDLBZSOYGSFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopent-1-ene-1-carbonyl)-7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-(cyclopent-1-ene-1-carbonyl)-7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 2-(1-cyclopenten-1-ylcarbonyl)-7-(2,3-dimethoxybenzyl)-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): 0.32835233
• LogD (pH = 7.4): 2.1006255
• Log P: 2.893298
• 摩尔折射率: 112.057 cm^3
• 极化性: 43.292225 Å^3
• 极化表面积: 42.01 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: 3.6
• LOG S: -3.49
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3