N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 635074
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1(nccc1)c1c(CNC(=O)C2NCC3(C2)CCNCC3)cccc1
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)NCc1ccccc1n1cccn1
• InChI: InChI=1S/C19H25N5O/c25-18(16-12-19(14-22-16)6-9-20-10-7-19)21-13-15-4-1-2-5-17(15)24-11-3-8-23-24/h1-5,8,11,16,20,22H,6-7,9-10,12-14H2,(H,21,25)
• InChIKey: ZYCISQPAPLSURJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-{[2-(pyrazol-1-yl)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[2-(1H-pyrazol-1-yl)benzyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.340264
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.7078915
• LogD (pH = 7.4): -4.4179544
• Log P: 0.7329131
• 摩尔折射率: 97.8574 cm^3
• 极化性: 38.62771 Å^3
• 极化表面积: 70.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.37
• LOG S: -1.99
• 极化表面积: 70.98 Å^2
• 可自由旋转的化学键: 4