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

• ChemBase编号: 499616
• 分子式: C30H34N4O2
• 平均质量: 482.61656
• 单一同位素质量: 482.26817635
• SMILES: C12(C(C1)C(=O)NCC1(c3ccccc3)CCCC1)CCN(C(=O)c1cc(n3nccc3)ccc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1cccc(c1)n1cccn1)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C30H34N4O2/c35-27(31-22-30(12-4-5-13-30)24-9-2-1-3-10-24)26-21-29(26)14-18-33(19-15-29)28(36)23-8-6-11-25(20-23)34-17-7-16-32-34/h1-3,6-11,16-17,20,26H,4-5,12-15,18-19,21-22H2,(H,31,35)
• InChIKey: MKPSBNIEVCCYGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.736499
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1517024
• LogD (pH = 7.4): 4.1517596
• Log P: 4.1517606
• 摩尔折射率: 141.2509 cm^3
• 极化性: 54.642452 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 3.89
• LOG S: -7.46
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6