3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-{[4-(pyrrolidin-1-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 532046
• 分子式: C29H36N4O2
• 平均质量: 472.62174
• 单一同位素质量: 472.28382641
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(N2CCCC2)cc1)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)N1CCCC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C29H36N4O2/c1-2-32-28(35)33(26-19-23-7-3-4-8-24(23)20-26)27(34)29(32)13-17-30(18-14-29)21-22-9-11-25(12-10-22)31-15-5-6-16-31/h3-4,7-12,26H,2,5-6,13-21H2,1H3
• InChIKey: RDDNGEWEYVTDBP-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-{[4-(pyrrolidin-1-yl)phenyl]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-{[4-(pyrrolidin-1-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-[4-(1-pyrrolidinyl)benzyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.84537137
• LogD (pH = 7.4): 2.5434422
• Log P: 3.9599972
• 摩尔折射率: 140.0086 cm^3
• 极化性: 53.39453 Å^3
• 极化表面积: 47.1 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: 3
• 质子供体: 0
• Log P: 4.05
• LOG S: -6.17
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 4