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

• ChemBase编号: 844163
• 分子式: C25H30N6O2
• 平均质量: 446.5447
• 单一同位素质量: 446.24302423
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(n1C)cccc3)CC2)C)CCCc1ccncc1
• Canonical SMILES: Cn1c(CN2CCC3(CC2)N(C)C(=O)N(C3=O)CCCc2ccncc2)nc2c1cccc2
• InChI: InChI=1S/C25H30N6O2/c1-28-21-8-4-3-7-20(21)27-22(28)18-30-16-11-25(12-17-30)23(32)31(24(33)29(25)2)15-5-6-19-9-13-26-14-10-19/h3-4,7-10,13-14H,5-6,11-12,15-18H2,1-2H3
• InChIKey: FVEMCKJYAULDAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-methyl-8-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-methyl-8-[(1-methyl-1H-benzimidazol-2-yl)methyl]-3-[3-(4-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): -0.29244265
• LogD (pH = 7.4): 1.4516076
• Log P: 1.7996893
• 摩尔折射率: 125.8889 cm^3
• 极化性: 49.68241 Å^3
• 极化表面积: 74.57 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: 6
• 质子供体: 0
• Log P: 1.25
• LOG S: -4.05
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 6