3-benzyl-8-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 859788
• 分子式: C31H33N5O2
• 平均质量: 507.62602
• 单一同位素质量: 507.26342532
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(n1C)cccc3)CC2)CCc1ccccc1)Cc1ccccc1
• Canonical SMILES: Cn1c(CN2CCC3(CC2)N(CCc2ccccc2)C(=O)N(C3=O)Cc2ccccc2)nc2c1cccc2
• InChI: InChI=1S/C31H33N5O2/c1-33-27-15-9-8-14-26(27)32-28(33)23-34-20-17-31(18-21-34)29(37)35(22-25-12-6-3-7-13-25)30(38)36(31)19-16-24-10-4-2-5-11-24/h2-15H,16-23H2,1H3
• InChIKey: IXRCMSWTFUASOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-8-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-benzyl-8-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-benzyl-8-[(1-methyl-1H-benzimidazol-2-yl)methyl]-1-(2-phenylethyl)-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): 2.354123
• LogD (pH = 7.4): 3.9690757
• Log P: 4.297266
• 摩尔折射率: 148.0574 cm^3
• 极化性: 58.36026 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.13
• LOG S: -6.07
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 7