N-(3,5-dimethylphenyl)-6-[3-(2-methyl-1H-1,3-benzodiazol-1-yl)propanoyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 342646
• 分子式: C27H32N4O2
• 平均质量: 444.56858
• 单一同位素质量: 444.25252628
• SMILES: C12(C(C1)C(=O)Nc1cc(cc(c1)C)C)CCN(C(=O)CCn1c(nc3c1cccc3)C)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)CCn1c(C)nc2c1cccc2)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C27H32N4O2/c1-18-14-19(2)16-21(15-18)29-26(33)22-17-27(22)9-12-30(13-10-27)25(32)8-11-31-20(3)28-23-6-4-5-7-24(23)31/h4-7,14-16,22H,8-13,17H2,1-3H3,(H,29,33)
• InChIKey: TXHAXEONDCEDHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.041357
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9378004
• LogD (pH = 7.4): 3.5955973
• Log P: 3.619246
• 摩尔折射率: 130.6686 cm^3
• 极化性: 50.744293 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.36
• LOG S: -7.04
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5