3-(2,3-dimethoxyphenyl)-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase编号: 344941
• 分子式: C26H27N5O3
• 平均质量: 457.52428
• 单一同位素质量: 457.21138975
• SMILES: C12(C3C=CC2CC3CNC(=O)c2cc(c3c(c(OC)ccc3)OC)cc(n3nnnc3)c2)CC1
• Canonical SMILES: COc1cccc(c1OC)c1cc(cc(c1)n1cnnn1)C(=O)NCC1CC2C3(C1C=C2)CC3
• InChI: InChI=1S/C26H27N5O3/c1-33-23-5-3-4-21(24(23)34-2)16-10-17(13-20(12-16)31-15-28-29-30-31)25(32)27-14-18-11-19-6-7-22(18)26(19)8-9-26/h3-7,10,12-13,15,18-19,22H,8-9,11,14H2,1-2H3,(H,27,32)
• InChIKey: BZMOOUUJSHMIOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dimethoxyphenyl)-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: 3-(2,3-dimethoxyphenyl)-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}-5-(1,2,3,4-tetrazol-1-yl)benzamide
• 别名: 2',3'-dimethoxy-N-(spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl)-5-(1H-tetrazol-1-yl)-3-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 15.132362
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9583147
• LogD (pH = 7.4): 2.958315
• Log P: 2.958315
• 摩尔折射率: 131.8077 cm^3
• 极化性: 50.463207 Å^3
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.61
• LOG S: -6.73
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 5