6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 653050
• 分子式: C30H36N4O
• 平均质量: 468.63304
• 单一同位素质量: 468.28891179
• SMILES: C12(C(C1)C(=O)NCC1(c3ccccc3)CCCC1)CCN(Cc1c(n[nH]c1)c1ccccc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1c[nH]nc1c1ccccc1)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C30H36N4O/c35-28(31-22-30(13-7-8-14-30)25-11-5-2-6-12-25)26-19-29(26)15-17-34(18-16-29)21-24-20-32-33-27(24)23-9-3-1-4-10-23/h1-6,9-12,20,26H,7-8,13-19,21-22H2,(H,31,35)(H,32,33)
• InChIKey: DOOQLLCGQNJTDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[(1-phenylcyclopentyl)methyl]-6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false
• Acid pKa: 14.457619
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9762857
• LogD (pH = 7.4): 3.6607316
• Log P: 5.046606
• 摩尔折射率: 141.0117 cm^3
• 极化性: 55.912296 Å^3

Provided by Chembridge

• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2
• Log P: 4.62
• LOG S: -5.16