8-{3-[4-(dimethylamino)phenyl]propanoyl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 422841
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)CCc1ccc(N(C)C)cc1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)CCc1ccc(cc1)N(C)C)C
• InChI: InChI=1S/C21H29N3O4/c1-22(2)16-7-4-15(5-8-16)6-9-18(25)24-12-10-21(11-13-24)17(20(27)28)14-19(26)23(21)3/h4-5,7-8,17H,6,9-14H2,1-3H3,(H,27,28)
• InChIKey: PHEXXOZMQBLRHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{3-[4-(dimethylamino)phenyl]propanoyl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-{3-[4-(dimethylamino)phenyl]propanoyl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-{3-[4-(dimethylamino)phenyl]propanoyl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1948543
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.74407655
• LogD (pH = 7.4): -2.381455
• Log P: -0.45820186
• 摩尔折射率: 106.6039 cm^3
• 极化性: 40.59339 Å^3
• 极化表面积: 81.16 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: 1
• Log P: 1.63
• LOG S: -3.42
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 5