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

• ChemBase编号: 850778
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(N2CCCC2)cc1)C)CCc1ccccc1
• Canonical SMILES: O=C1N(CCc2ccccc2)C(=O)C2(N1C)CCN(CC2)Cc1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C27H34N4O2/c1-28-26(33)31(18-13-22-7-3-2-4-8-22)25(32)27(28)14-19-29(20-15-27)21-23-9-11-24(12-10-23)30-16-5-6-17-30/h2-4,7-12H,5-6,13-21H2,1H3
• InChIKey: DUPAIJONMUOHRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(2-phenylethyl)-8-{[4-(pyrrolidin-1-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-methyl-3-(2-phenylethyl)-8-{[4-(pyrrolidin-1-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-methyl-3-(2-phenylethyl)-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): 0.359472
• LogD (pH = 7.4): 2.0387285
• Log P: 3.5035336
• 摩尔折射率: 132.2802 cm^3
• 极化性: 50.442547 Å^3
• 极化表面积: 47.1 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: 3
• 质子供体: 0
• Log P: 3.72
• LOG S: -5.63
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 6