2-(cyclopropylmethyl)-8-[2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 824657
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)N1CC2(CN(C(=O)CC2)CC2CC2)CCC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)CC1CC1)Cc1c(C)[nH][nH]c1=O
• InChI: InChI=1S/C19H28N4O3/c1-13-15(18(26)21-20-13)9-17(25)22-8-2-6-19(11-22)7-5-16(24)23(12-19)10-14-3-4-14/h14H,2-12H2,1H3,(H2,20,21,26)
• InChIKey: FYVZYAKHQONRJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-[2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-8-[(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 极化性: 37.375584 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 7.9190073
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.62499577
• LogD (pH = 7.4): -0.7305093
• Log P: -0.62344176
• 摩尔折射率: 108.6499 cm^3

Provided by Chembridge

• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 1.51
• LOG S: -3.12