3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 862908
• 分子式: C27H31N3O5
• 平均质量: 477.55214
• 单一同位素质量: 477.22637111
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cc3c(c(c1)OC)OCO3)CC2)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc(OC)c2c(c1)OCO2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H31N3O5/c1-3-29-26(32)30(21-14-19-6-4-5-7-20(19)15-21)25(31)27(29)8-10-28(11-9-27)16-18-12-22(33-2)24-23(13-18)34-17-35-24/h4-7,12-13,21H,3,8-11,14-17H2,1-2H3
• InChIKey: WRBTVVTYFWBLDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5008164
• LogD (pH = 7.4): 2.2574933
• Log P: 2.9117181
• 摩尔折射率: 130.2691 cm^3
• 极化性: 50.613163 Å^3
• 极化表面积: 71.55 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: 6
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.03
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 3