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

• ChemBase编号: 677544
• 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)Cc1ccccc1)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)N1CCCC1)Cc1ccccc1
• InChI: InChI=1S/C28H36N4O3/c1-35-20-19-31-26(33)28(32(27(31)34)22-23-7-3-2-4-8-23)13-17-29(18-14-28)21-24-9-11-25(12-10-24)30-15-5-6-16-30/h2-4,7-12H,5-6,13-22H2,1H3
• InChIKey: NUZKBEKUSZBBFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-3-(2-methoxyethyl)-8-{[4-(pyrrolidin-1-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-3-(2-methoxyethyl)-8-{[4-(pyrrolidin-1-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-3-(2-methoxyethyl)-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): 0.04378004
• LogD (pH = 7.4): 1.7363675
• Log P: 3.167897
• 摩尔折射率: 138.5687 cm^3
• 极化性: 52.971054 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.62
• LOG S: -4.57
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 7