2-[2-(dimethylamino)ethyl]-8-(3-propyl-1H-pyrazole-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 508681
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CCN(C)C)CCC2)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCCC2(C1)CCC(=O)N(C2)CCN(C)C
• InChI: InChI=1S/C20H33N5O2/c1-4-6-17-16(13-21-22-17)19(27)25-10-5-8-20(15-25)9-7-18(26)24(14-20)12-11-23(2)3/h13H,4-12,14-15H2,1-3H3,(H,21,22)
• InChIKey: NGOZFDASAYMNOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-8-(3-propyl-1H-pyrazole-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-8-(3-propyl-1H-pyrazole-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-8-[(3-propyl-1H-pyrazol-4-yl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 11.470499
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9438335
• LogD (pH = 7.4): -0.18840802
• Log P: 0.91099226
• 摩尔折射率: 107.4638 cm^3
• 极化性: 40.650356 Å^3
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.76
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 6