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

• ChemBase编号: 382971
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: C(=O)(C1N(CC2(C1)CCN(CC2)C)CCC)N(Cc1n[nH]cc1)C
• Canonical SMILES: CCCN1CC2(CC1C(=O)N(Cc1n[nH]cc1)C)CCN(CC2)C
• InChI: InChI=1S/C18H31N5O/c1-4-9-23-14-18(6-10-21(2)11-7-18)12-16(23)17(24)22(3)13-15-5-8-19-20-15/h5,8,16H,4,6-7,9-14H2,1-3H3,(H,19,20)
• InChIKey: XSJOWNLUOYOPFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.185553
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.555823
• LogD (pH = 7.4): -2.9381685
• Log P: 0.9018528
• 摩尔折射率: 97.4196 cm^3
• 极化性: 37.56072 Å^3
• 极化表面积: 55.47 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: 1
• Log P: 0.71
• LOG S: -2.24
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 5