5-(2-methoxyacetamido)-1-(2-phenylethyl)-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 713548
• 分子式: C29H32N4O3
• 平均质量: 484.58938
• 单一同位素质量: 484.2474409
• SMILES: C12(C3C=CC2CC3CNC(=O)c2c3c(ncn3CCc3ccccc3)cc(c2)NC(=O)COC)CC1
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)NCC1CC2C3(C1C=C2)CC3)CCc1ccccc1
• InChI: InChI=1S/C29H32N4O3/c1-36-17-26(34)32-22-14-23(28(35)30-16-20-13-21-7-8-24(20)29(21)10-11-29)27-25(15-22)31-18-33(27)12-9-19-5-3-2-4-6-19/h2-8,14-15,18,20-21,24H,9-13,16-17H2,1H3,(H,30,35)(H,32,34)
• InChIKey: PLNVJXKUOATOOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxyacetamido)-1-(2-phenylethyl)-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-(2-methoxyacetamido)-3-(2-phenylethyl)-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}-1,3-benzodiazole-4-carboxamide
• 别名: 5-[(methoxyacetyl)amino]-1-(2-phenylethyl)-N-(spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.372381
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1053298
• LogD (pH = 7.4): 3.1746788
• Log P: 3.1756651
• 摩尔折射率: 141.3014 cm^3
• 极化性: 54.0046 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.49
• LOG S: -6.58
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8