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

• ChemBase编号: 517317
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: C(=O)(C1N(CC2(C1)CCN(CC2)C)CCC)N(Cc1n[nH]c(c1)C)C
• Canonical SMILES: CCCN1CC2(CC1C(=O)N(Cc1n[nH]c(c1)C)C)CCN(CC2)C
• InChI: InChI=1S/C19H33N5O/c1-5-8-24-14-19(6-9-22(3)10-7-19)12-17(24)18(25)23(4)13-16-11-15(2)20-21-16/h11,17H,5-10,12-14H2,1-4H3,(H,20,21)
• InChIKey: ORSONUANEKTQMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.73
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.17

JChem

• 摩尔折射率: 102.5693 cm^3
• 极化性: 39.32334 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
• Acid pKa: 14.482929
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.3633485
• LogD (pH = 7.4): -2.7483842
• Log P: 1.1014141