3-[(dimethylamino)methyl]-1-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)pyrrolidin-3-ol

• ChemBase编号: 782237
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: C(=O)(N1CC(CC1)(CN(C)C)O)c1cc2c(cc1C)OCCO2
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)c1cc2OCCOc2cc1C)C
• InChI: InChI=1S/C17H24N2O4/c1-12-8-14-15(23-7-6-22-14)9-13(12)16(20)19-5-4-17(21,11-19)10-18(2)3/h8-9,21H,4-7,10-11H2,1-3H3
• InChIKey: BSTLDDYIDVJWMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbonyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.982715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.697711
• LogD (pH = 7.4): -1.0997988
• Log P: 0.49830523
• 摩尔折射率: 87.696 cm^3
• 极化性: 33.56678 Å^3
• 极化表面积: 62.24 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: 0.78
• LOG S: -2.2
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 3