N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-6-[1-(pyridin-3-yl)propan-2-yl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 605948
• 分子式: C26H33N5O
• 平均质量: 431.57312
• 单一同位素质量: 431.2685107
• SMILES: C12(C(C1)C(=O)NCCc1nc3c(n1C)cccc3)CCN(C(Cc1cnccc1)C)CC2
• Canonical SMILES: CC(N1CCC2(CC1)CC2C(=O)NCCc1nc2c(n1C)cccc2)Cc1cccnc1
• InChI: InChI=1S/C26H33N5O/c1-19(16-20-6-5-12-27-18-20)31-14-10-26(11-15-31)17-21(26)25(32)28-13-9-24-29-22-7-3-4-8-23(22)30(24)2/h3-8,12,18-19,21H,9-11,13-17H2,1-2H3,(H,28,32)
• InChIKey: BJHGOCISGGDAHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-6-[1-(pyridin-3-yl)propan-2-yl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[2-(1-methyl-1,3-benzodiazol-2-yl)ethyl]-6-[1-(pyridin-3-yl)propan-2-yl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-6-[1-methyl-2-(3-pyridinyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.751589
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.83794546
• LogD (pH = 7.4): 0.93526375
• Log P: 2.5599773
• 摩尔折射率: 126.3861 cm^3
• 极化性: 50.266068 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 1.52
• LOG S: -4.34
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7