2-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 441063
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: C1(=O)C2(CN(Cc3cc(n[nH]3)C3CC3)CC2)CCCN1C1CCOCC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1[nH]nc(c1)C1CC1)C1CCOCC1
• InChI: InChI=1S/C20H30N4O2/c25-19-20(6-1-8-24(19)17-4-10-26-11-5-17)7-9-23(14-20)13-16-12-18(22-21-16)15-2-3-15/h12,15,17H,1-11,13-14H2,(H,21,22)
• InChIKey: NOOTYWYINGZFKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(5-cyclopropyl-2H-pyrazol-3-yl)methyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-7-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 14.449982
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8282787
• LogD (pH = 7.4): -0.06306392
• Log P: 0.9630892
• 摩尔折射率: 101.2447 cm^3
• 极化性: 38.880127 Å^3
• 极化表面积: 61.46 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: 1
• Log P: 1.19
• LOG S: -2.83
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4