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

• ChemBase编号: 525349
• 分子式: C31H34N6O2
• 平均质量: 522.64066
• 单一同位素质量: 522.27432436
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(n1C)cccc3)CC2)Cc1ccccc1)CCCc1cnccc1
• Canonical SMILES: Cn1c(CN2CCC3(CC2)N(Cc2ccccc2)C(=O)N(C3=O)CCCc2cccnc2)nc2c1cccc2
• InChI: InChI=1S/C31H34N6O2/c1-34-27-14-6-5-13-26(27)33-28(34)23-35-19-15-31(16-20-35)29(38)36(18-8-12-24-11-7-17-32-21-24)30(39)37(31)22-25-9-3-2-4-10-25/h2-7,9-11,13-14,17,21H,8,12,15-16,18-20,22-23H2,1H3
• InChIKey: HKURNUXMVMMYSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-8-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-8-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-8-[(1-methyl-1H-benzimidazol-2-yl)methyl]-3-[3-(3-pyridinyl)propyl]-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): 1.474365
• LogD (pH = 7.4): 3.1867478
• Log P: 3.5241625
• 摩尔折射率: 150.5015 cm^3
• 极化性: 59.288265 Å^3
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.01
• LOG S: -5.5
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 8