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

• ChemBase编号: 318877
• 分子式: C16H24ClN5O2
• 平均质量: 353.84706
• 单一同位素质量: 353.16185271
• SMILES: N1(C(=O)CCn2ncc(c2)Cl)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)CCn1ncc(c1)Cl
• InChI: InChI=1S/C16H24ClN5O2/c1-20-8-9-21(12-16(20)4-2-14(23)18-6-5-16)15(24)3-7-22-11-13(17)10-19-22/h10-11H,2-9,12H2,1H3,(H,18,23)
• InChIKey: HAXQYOMFITZCQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.447066
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9708817
• LogD (pH = 7.4): -1.2062883
• Log P: -0.49996302
• 摩尔折射率: 102.93 cm^3
• 极化性: 35.53058 Å^3
• 极化表面积: 70.47 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: 0.12
• LOG S: -3.19
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3