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

• ChemBase编号: 745354
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: n1[nH]c(c(c1CCC(=O)N1CC2(N(CC1)C)CCC(=O)NCC2)C)C
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C18H29N5O2/c1-13-14(2)20-21-15(13)4-5-17(25)23-11-10-22(3)18(12-23)7-6-16(24)19-9-8-18/h4-12H2,1-3H3,(H,19,24)(H,20,21)
• InChIKey: NWOVVRTVGNKFSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.375501
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7446077
• LogD (pH = 7.4): -0.9797927
• Log P: -0.27346417
• 摩尔折射率: 97.8009 cm^3
• 极化性: 37.107376 Å^3
• 极化表面积: 81.33 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: 2
• Log P: 0.16
• LOG S: -3.18
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 3