3-[(dimethylamino)methyl]-1-(2-methyl-1-benzofuran-7-carbonyl)pyrrolidin-3-ol

• ChemBase编号: 693537
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: c1(C(=O)N2CC(CC2)(CN(C)C)O)c2oc(cc2ccc1)C
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)c1cccc2c1oc(c2)C)C
• InChI: InChI=1S/C17H22N2O3/c1-12-9-13-5-4-6-14(15(13)22-12)16(20)19-8-7-17(21,11-19)10-18(2)3/h4-6,9,21H,7-8,10-11H2,1-3H3
• InChIKey: REWLSYRGVUYAJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-(2-methyl-1-benzofuran-7-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-(2-methyl-1-benzofuran-7-carbonyl)pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[(2-methyl-1-benzofuran-7-yl)carbonyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.982714
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3655798
• LogD (pH = 7.4): -0.767668
• Log P: 0.83043605
• 摩尔折射率: 85.6882 cm^3
• 极化性: 33.611702 Å^3
• 极化表面积: 56.92 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: 4
• 质子供体: 1
• Log P: 0.3
• LOG S: -2.97
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 3