2-acetyl-8-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 830872
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1c(c3c(o1)ccc(c3)C)C)CC2)C(=O)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)CN1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C22H28N2O4/c1-14-4-5-19-17(10-14)15(2)20(28-19)12-23-8-6-22(7-9-23)11-18(21(26)27)24(13-22)16(3)25/h4-5,10,18H,6-9,11-13H2,1-3H3,(H,26,27)
• InChIKey: YLTXBKLSDCKXBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-8-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-acetyl-8-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-acetyl-8-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9647915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.41085926
• LogD (pH = 7.4): -0.40518984
• Log P: -0.402628
• 摩尔折射率: 106.4384 cm^3
• 极化性: 42.114372 Å^3
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.39
• LOG S: -4.04
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 3