N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanamide

• ChemBase编号: 828718
• 分子式: C30H36N4O2
• 平均质量: 484.63244
• 单一同位素质量: 484.28382641
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)CCC1(NC(=O)CC1)Cc1ccc(c2ccccc2)cc1)C
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N(Cc1n[nH]c2c1CCCCC2)C)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C30H36N4O2/c1-34(21-27-25-10-6-3-7-11-26(25)32-33-27)29(36)17-19-30(18-16-28(35)31-30)20-22-12-14-24(15-13-22)23-8-4-2-5-9-23/h2,4-5,8-9,12-15H,3,6-7,10-11,16-21H2,1H3,(H,31,35)(H,32,33)
• InChIKey: XRJSSGZSOVYIQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanamide
• 别名: 3-[2-(4-biphenylylmethyl)-5-oxo-2-pyrrolidinyl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 14.207353
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.479286
• LogD (pH = 7.4): 4.479397
• Log P: 4.4793983
• 摩尔折射率: 143.3686 cm^3
• 极化性: 56.118137 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 4.39
• LOG S: -5.55
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 8