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

• ChemBase编号: 634788
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: N1(C(C(=O)NCc2n[nH]c(c2)C)CC2(C1)CCN(CC2)C)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)NCc1n[nH]c(c1)C)CCN(CC2)C
• InChI: InChI=1S/C18H31N5O/c1-4-7-23-13-18(5-8-22(3)9-6-18)11-16(23)17(24)19-12-15-10-14(2)20-21-15/h10,16H,4-9,11-13H2,1-3H3,(H,19,24)(H,20,21)
• InChIKey: FIAMOILZMYWNLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.801308
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.444916
• LogD (pH = 7.4): -2.7885776
• Log P: 0.877738
• 摩尔折射率: 97.6726 cm^3
• 极化性: 37.48178 Å^3
• 极化表面积: 64.26 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: 0.88
• LOG S: -2.38
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 5