N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 468967
• 分子式: C17H28ClN5O
• 平均质量: 353.89012
• 单一同位素质量: 353.19823822
• SMILES: n1(nc(c(c1C)Cl)C)CCNC(=O)C1N(CC2(C1)CCNCC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)NCCn1nc(c(c1C)Cl)C)CCNCC2
• InChI: InChI=1S/C17H28ClN5O/c1-12-15(18)13(2)23(21-12)9-8-20-16(24)14-10-17(11-22(14)3)4-6-19-7-5-17/h14,19H,4-11H2,1-3H3,(H,20,24)
• InChIKey: ZYDQVSUNACIIGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.76591
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.4393063
• LogD (pH = 7.4): -3.1895819
• Log P: 0.47022653
• 摩尔折射率: 107.7162 cm^3
• 极化性: 37.47829 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.76
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 4