2-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 790776
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(Cc2n[nH]c(c2)C(C)(C)C)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1n[nH]c(c1)C(C)(C)C)CC1CC1
• InChI: InChI=1S/C20H32N4O/c1-19(2,3)17-11-16(21-22-17)13-23-10-8-20(14-23)7-4-9-24(18(20)25)12-15-5-6-15/h11,15H,4-10,12-14H2,1-3H3,(H,21,22)
• InChIKey: YQDPSZNHPOZPIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 13.915057
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.033026777
• LogD (pH = 7.4): 1.7371317
• Log P: 2.497842
• 摩尔折射率: 100.8642 cm^3
• 极化性: 38.90782 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.9
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5