4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 780621
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N1CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)C(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H31N5O2/c1-14-16(15(2)21-20-14)5-6-18(26)24-12-11-23(4)19(13-24)8-7-17(25)22(3)10-9-19/h5-13H2,1-4H3,(H,20,21)
• InChIKey: HEHAZUVQKRPNSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.194396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6137185
• LogD (pH = 7.4): -0.87328887
• Log P: -0.30575532
• 摩尔折射率: 102.6717 cm^3
• 极化性: 38.941402 Å^3
• 极化表面积: 72.54 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: 4
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.88
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 3