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

• ChemBase编号: 596740
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: n1n(c(cc1C)C)CCCN(C(=O)C1NCC2(C1)CCNCC2)C
• Canonical SMILES: CN(C(=O)C1NCC2(C1)CCNCC2)CCCn1nc(cc1C)C
• InChI: InChI=1S/C18H31N5O/c1-14-11-15(2)23(21-14)10-4-9-22(3)17(24)16-12-18(13-20-16)5-7-19-8-6-18/h11,16,19-20H,4-10,12-13H2,1-3H3
• InChIKey: GFPSJOBJHRQIEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -6.6794724
• LogD (pH = 7.4): -5.4145603
• Log P: -0.2332303
• 摩尔折射率: 107.3788 cm^3
• 极化性: 37.403915 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.33
• LOG S: -3.22
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5