1-[(4-fluorophenyl)methyl]-5-(2-methoxyacetamido)-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 620755
• 分子式: C28H29FN4O3
• 平均质量: 488.5532632
• 单一同位素质量: 488.22236903
• SMILES: C12(C3C=CC2CC3CNC(=O)c2c3n(cnc3cc(c2)NC(=O)COC)Cc2ccc(F)cc2)CC1
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)NCC1CC2C3(C1C=C2)CC3)Cc1ccc(cc1)F
• InChI: InChI=1S/C28H29FN4O3/c1-36-15-25(34)32-21-11-22(27(35)30-13-18-10-19-4-7-23(18)28(19)8-9-28)26-24(12-21)31-16-33(26)14-17-2-5-20(29)6-3-17/h2-7,11-12,16,18-19,23H,8-10,13-15H2,1H3,(H,30,35)(H,32,34)
• InChIKey: LHWCIGMCLBPJPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-5-(2-methoxyacetamido)-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 3-[(4-fluorophenyl)methyl]-6-(2-methoxyacetamido)-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}-1,3-benzodiazole-4-carboxamide
• 别名: 1-(4-fluorobenzyl)-5-[(methoxyacetyl)amino]-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: 12.372323
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.964327
• LogD (pH = 7.4): 3.0287955
• Log P: 3.0297058
• 摩尔折射率: 136.7628 cm^3
• 极化性: 51.896366 Å^3
• 极化表面积: 85.25 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: 5
• 质子供体: 2
• Log P: 4.3
• LOG S: -7.29
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7