7-(cyclopropylmethyl)-2-(3-propyl-1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 569422
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(C(=O)N2CC3(C(=O)N(CC4CC4)CCC3)CC2)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C19H28N4O2/c1-2-4-16-15(11-20-21-16)17(24)23-10-8-19(13-23)7-3-9-22(18(19)25)12-14-5-6-14/h11,14H,2-10,12-13H2,1H3,(H,20,21)
• InChIKey: ZDPMRAHUYOOTAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-(3-propyl-1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-(3-propyl-1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[(3-propyl-1H-pyrazol-4-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 11.467642
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5842321
• LogD (pH = 7.4): 1.5843444
• Log P: 1.5843832
• 摩尔折射率: 96.9915 cm^3
• 极化性: 36.562683 Å^3
• 极化表面积: 69.3 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: 1.44
• LOG S: -2.94
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5