N-[4-(1H-pyrazol-1-yl)phenyl]-6-[2-(pyridin-4-ylsulfanyl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 494658
• 分子式: C24H25N5O2S
• 平均质量: 447.5526
• 单一同位素质量: 447.17289607
• SMILES: C12(C(C1)C(=O)Nc1ccc(n3nccc3)cc1)CCN(C(=O)CSc1ccncc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)CSc1ccncc1)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C24H25N5O2S/c30-22(17-32-20-6-11-25-12-7-20)28-14-8-24(9-15-28)16-21(24)23(31)27-18-2-4-19(5-3-18)29-13-1-10-26-29/h1-7,10-13,21H,8-9,14-17H2,(H,27,31)
• InChIKey: FPFVNTWIAOXGSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(1H-pyrazol-1-yl)phenyl]-6-[2-(pyridin-4-ylsulfanyl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[4-(pyrazol-1-yl)phenyl]-6-[2-(pyridin-4-ylsulfanyl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[4-(1H-pyrazol-1-yl)phenyl]-6-[(4-pyridinylthio)acetyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.180246
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8054254
• LogD (pH = 7.4): 1.9059312
• Log P: 1.9074209
• 摩尔折射率: 126.7502 cm^3
• 极化性: 48.508278 Å^3
• 极化表面积: 80.12 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: 1
• Log P: 1.68
• LOG S: -5.68
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6