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

• ChemBase编号: 672700
• 分子式: C29H31N5O2
• 平均质量: 481.58874
• 单一同位素质量: 481.24777526
• SMILES: n1(c(nc2c1c(NC(=O)C1CCC1)cc(C(=O)NCC1C3C4(CC4)C(C=C3)C1)c2)c1ccncc1)C
• Canonical SMILES: O=C(C1CCC1)Nc1cc(cc2c1n(C)c(n2)c1ccncc1)C(=O)NCC1CC2C3(C1C=C2)CC3
• InChI: InChI=1S/C29H31N5O2/c1-34-25-23(32-26(34)17-7-11-30-12-8-17)14-19(15-24(25)33-28(36)18-3-2-4-18)27(35)31-16-20-13-21-5-6-22(20)29(21)9-10-29/h5-8,11-12,14-15,18,20-22H,2-4,9-10,13,16H2,1H3,(H,31,35)(H,33,36)
• InChIKey: UWINTSYBNOUVNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclobutaneamido-1-methyl-2-(pyridin-4-yl)-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-5-ylmethyl}-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 7-cyclobutaneamido-1-methyl-2-(pyridin-4-yl)-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-5-ylmethyl}-1,3-benzodiazole-5-carboxamide
• 别名: 7-[(cyclobutylcarbonyl)amino]-1-methyl-2-(4-pyridinyl)-N-(spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.243215
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3257093
• LogD (pH = 7.4): 3.3675568
• Log P: 3.368115
• 摩尔折射率: 150.4253 cm^3
• 极化性: 54.282703 Å^3
• 极化表面积: 88.91 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: 2
• Log P: 4.31
• LOG S: -7.58
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 6