6-(3-phenyl-1H-pyrazole-5-carbonyl)-N-[(4-phenyloxan-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 416099
• 分子式: C30H34N4O3
• 平均质量: 498.61596
• 单一同位素质量: 498.26309097
• SMILES: c1(cc(n[nH]1)c1ccccc1)C(=O)N1CCC2(C(C2)C(=O)NCC2(c3ccccc3)CCOCC2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1)N1CCC2(CC1)CC2C(=O)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C30H34N4O3/c35-27(31-21-30(13-17-37-18-14-30)23-9-5-2-6-10-23)24-20-29(24)11-15-34(16-12-29)28(36)26-19-25(32-33-26)22-7-3-1-4-8-22/h1-10,19,24H,11-18,20-21H2,(H,31,35)(H,32,33)
• InChIKey: SWKMNMGSEOBJHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-phenyl-1H-pyrazole-5-carbonyl)-N-[(4-phenyloxan-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(5-phenyl-2H-pyrazole-3-carbonyl)-N-[(4-phenyloxan-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(3-phenyl-1H-pyrazol-5-yl)carbonyl]-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.377049
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0751994
• LogD (pH = 7.4): 3.0708323
• Log P: 3.0752752
• 摩尔折射率: 143.3678 cm^3
• 极化性: 56.01799 Å^3
• 极化表面积: 87.32 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: 4
• 质子供体: 2
• Log P: 2.35
• LOG S: -6.27
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6