6-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 672225
• 分子式: C29H36N4O3
• 平均质量: 488.62114
• 单一同位素质量: 488.27874103
• SMILES: C12(C(C1)C(=O)NCCc1nc3c(n1C)cccc3)CCN(CC(Cc1cc3c(OCO3)cc1)C)CC2
• Canonical SMILES: CC(Cc1ccc2c(c1)OCO2)CN1CCC2(CC1)CC2C(=O)NCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C29H36N4O3/c1-20(15-21-7-8-25-26(16-21)36-19-35-25)18-33-13-10-29(11-14-33)17-22(29)28(34)30-12-9-27-31-23-5-3-4-6-24(23)32(27)2/h3-8,16,20,22H,9-15,17-19H2,1-2H3,(H,30,34)
• InChIKey: UGEMCZGDBJGXKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-N-[2-(1-methyl-1,3-benzodiazol-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-N-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.921686
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22842804
• LogD (pH = 7.4): 1.670168
• Log P: 3.7938497
• 摩尔折射率: 138.9637 cm^3
• 极化性: 55.45038 Å^3
• 极化表面积: 68.62 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: 6
• 质子供体: 1
• Log P: 3.06
• LOG S: -5.01
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 8