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

• ChemBase编号: 741723
• 分子式: C27H34N4O3
• 平均质量: 462.58386
• 单一同位素质量: 462.26309097
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(N2CCCC2)cc1)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)N1CCCC1)C
• InChI: InChI=1S/C27H34N4O3/c1-28-26(33)31(20-22-7-11-24(34-2)12-8-22)25(32)27(28)13-17-29(18-14-27)19-21-5-9-23(10-6-21)30-15-3-4-16-30/h5-12H,3-4,13-20H2,1-2H3
• InChIKey: JKGUQHLOYVESOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxyphenyl)methyl]-1-methyl-8-{[4-(pyrrolidin-1-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(4-methoxyphenyl)methyl]-1-methyl-8-{[4-(pyrrolidin-1-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(4-methoxybenzyl)-1-methyl-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): -0.08686039
• LogD (pH = 7.4): 1.592396
• Log P: 3.0572011
• 摩尔折射率: 133.9884 cm^3
• 极化性: 51.11235 Å^3
• 极化表面积: 56.33 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: 4
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.79
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5