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

• ChemBase编号: 576500
• 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)CCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)N1CCCC1)C
• InChI: InChI=1S/C28H36N4O3/c1-29-26(33)28(32(27(29)34)18-13-22-7-11-25(35-2)12-8-22)14-19-30(20-15-28)21-23-5-9-24(10-6-23)31-16-3-4-17-31/h5-12H,3-4,13-21H2,1-2H3
• InChIKey: ZWJVEPJCVRGWMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-{[4-(pyrrolidin-1-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-{[4-(pyrrolidin-1-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-3-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): 0.2312366
• LogD (pH = 7.4): 1.9293076
• Log P: 3.3458624
• 摩尔折射率: 138.7434 cm^3
• 极化性: 52.956085 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: 3.64
• LOG S: -5.04
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 6