2-acetyl-8-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 368871
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1c(n(nc1)CCC)C)CC2)C(=O)C
• Canonical SMILES: CCCn1ncc(c1C)CN1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C19H30N4O3/c1-4-7-23-14(2)16(11-20-23)12-21-8-5-19(6-9-21)10-17(18(25)26)22(13-19)15(3)24/h11,17H,4-10,12-13H2,1-3H3,(H,25,26)
• InChIKey: UXNFRFDAEYWGNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-8-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-acetyl-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-acetyl-8-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5164473
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0027208
• LogD (pH = 7.4): -2.02337
• Log P: -2.0008647
• 摩尔折射率: 110.9631 cm^3
• 极化性: 38.257416 Å^3
• 极化表面积: 78.67 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: 5
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.26
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5