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

• ChemBase编号: 398816
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: N1(C(C(=O)NCc2cc(n3nccc3)ccc2)CC2(C1)CCNCC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)NCc1cccc(c1)n1cccn1)CCNCC2
• InChI: InChI=1S/C20H27N5O/c1-24-15-20(6-9-21-10-7-20)13-18(24)19(26)22-14-16-4-2-5-17(12-16)25-11-3-8-23-25/h2-5,8,11-12,18,21H,6-7,9-10,13-15H2,1H3,(H,22,26)
• InChIKey: CSOODYZFULSWEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.371112
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.8374496
• LogD (pH = 7.4): -2.5902832
• Log P: 1.1159611
• 摩尔折射率: 103.1521 cm^3
• 极化性: 40.470688 Å^3
• 极化表面积: 62.19 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: 2
• Log P: 0.77
• LOG S: -2.44
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 4