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

• ChemBase编号: 515673
• 分子式: C28H36N4O3
• 平均质量: 476.61044
• 单一同位素质量: 476.27874103
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(N2CCCC2)cc1)CC)Cc1cc(OC)ccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)N1CCCC1)Cc1cccc(c1)OC
• InChI: InChI=1S/C28H36N4O3/c1-3-32-27(34)31(21-23-7-6-8-25(19-23)35-2)26(33)28(32)13-17-29(18-14-28)20-22-9-11-24(12-10-22)30-15-4-5-16-30/h6-12,19H,3-5,13-18,20-21H2,1-2H3
• InChIKey: WGKBZUYHBBITDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-[(3-methoxyphenyl)methyl]-8-{[4-(pyrrolidin-1-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-3-[(3-methoxyphenyl)methyl]-8-{[4-(pyrrolidin-1-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-3-(3-methoxybenzyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.29938334
• LogD (pH = 7.4): 1.9974543
• Log P: 3.414009
• 摩尔折射率: 138.737 cm^3
• 极化性: 52.95397 Å^3
• 极化表面积: 56.33 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: 4
• 质子供体: 0
• Log P: 3.84
• LOG S: -4.87
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5