8-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 754827
• 分子式: C27H32ClN3O4
• 平均质量: 498.01368
• 单一同位素质量: 497.2081342
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(c(c(cc1)OC)OC)Cl)CC2)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(c(c1Cl)OC)OC)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H32ClN3O4/c1-4-30-26(33)31(21-15-18-7-5-6-8-19(18)16-21)25(32)27(30)11-13-29(14-12-27)17-20-9-10-22(34-2)24(35-3)23(20)28/h5-10,21H,4,11-17H2,1-3H3
• InChIKey: ZAGYUJHWSOEJSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2-chloro-3,4-dimethoxybenzyl)-3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6869272
• LogD (pH = 7.4): 3.346943
• Log P: 3.734858
• 摩尔折射率: 135.7702 cm^3
• 极化性: 52.55909 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.46
• LOG S: -5.11
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 3