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

• ChemBase编号: 634831
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: N1(C(C(=O)N(CCc2c[nH]nc2)C)CC2(C1)CCN(CC2)C)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)N(CCc1c[nH]nc1)C)CCN(CC2)C
• InChI: InChI=1S/C19H33N5O/c1-4-8-24-15-19(6-10-22(2)11-7-19)12-17(24)18(25)23(3)9-5-16-13-20-21-14-16/h13-14,17H,4-12,15H2,1-3H3,(H,20,21)
• InChIKey: MWJXJKHCIRBWKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.295618
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.4902396
• LogD (pH = 7.4): -2.948
• Log P: 1.109042
• 摩尔折射率: 102.6968 cm^3
• 极化性: 39.40338 Å^3
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.65
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 6