3-[3-(trimethyl-1H-pyrazol-1-yl)propanoyl]-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 562472
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: n1(nc(c(c1C)C)C)CCC(=O)N1CCC2(CC1)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CCN(CC2)C(=O)CCn1nc(c(c1C)C)C
• InChI: InChI=1S/C19H30N4O2/c1-14-15(2)21-23(16(14)3)11-5-18(25)22-12-8-19(9-13-22)6-4-17(24)20-10-7-19/h4-13H2,1-3H3,(H,20,24)
• InChIKey: MDWLFZLQNOOCGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(trimethyl-1H-pyrazol-1-yl)propanoyl]-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 3-[3-(trimethylpyrazol-1-yl)propanoyl]-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 3-[3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanoyl]-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.58893
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.54769653
• LogD (pH = 7.4): 0.5503587
• Log P: 0.5503928
• 摩尔折射率: 109.1638 cm^3
• 极化性: 37.337444 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.36
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3