9-methyl-3-(3-methyl-1H-pyrazole-5-carbonyl)-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 838489
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: c1(C(=O)N2CCC3(CC2)CCN(C(=O)CC3)C)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCC2(CC1)CCC(=O)N(CC2)C
• InChI: InChI=1S/C16H24N4O2/c1-12-11-13(18-17-12)15(22)20-9-6-16(7-10-20)4-3-14(21)19(2)8-5-16/h11H,3-10H2,1-2H3,(H,17,18)
• InChIKey: LXNDSCLRDZTZSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methyl-3-(3-methyl-1H-pyrazole-5-carbonyl)-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-methyl-3-(5-methyl-2H-pyrazole-3-carbonyl)-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 9-methyl-3-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 9.84775
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.20018582
• LogD (pH = 7.4): -0.20151232
• Log P: -0.20000193
• 摩尔折射率: 85.0033 cm^3
• 极化性: 31.778662 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.78
• LOG S: -2.06
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 1