N-(3-chloro-4-methoxyphenyl)-6-[3-(2-methyl-1H-1,3-benzodiazol-1-yl)propanoyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 760960
• 分子式: C26H29ClN4O3
• 平均质量: 480.98646
• 单一同位素质量: 480.19281849
• SMILES: C12(C(C1)C(=O)Nc1cc(c(cc1)OC)Cl)CCN(C(=O)CCn1c(nc3c1cccc3)C)CC2
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)C1CC21CCN(CC2)C(=O)CCn1c(C)nc2c1cccc2
• InChI: InChI=1S/C26H29ClN4O3/c1-17-28-21-5-3-4-6-22(21)31(17)12-9-24(32)30-13-10-26(11-14-30)16-19(26)25(33)29-18-7-8-23(34-2)20(27)15-18/h3-8,15,19H,9-14,16H2,1-2H3,(H,29,33)
• InChIKey: NDMNFCKHOQZTHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-methoxyphenyl)-6-[3-(2-methyl-1H-1,3-benzodiazol-1-yl)propanoyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(3-chloro-4-methoxyphenyl)-6-[3-(2-methyl-1,3-benzodiazol-1-yl)propanoyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(3-chloro-4-methoxyphenyl)-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: 14.224972
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.357331
• LogD (pH = 7.4): 3.015128
• Log P: 3.0387766
• 摩尔折射率: 131.8542 cm^3
• 极化性: 51.608906 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 3.11
• LOG S: -6.52
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5