2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}ethan-1-one

• ChemBase编号: 495426
• 分子式: C17H23ClN2O4
• 平均质量: 354.82852
• 单一同位素质量: 354.13463491
• SMILES: N1(C(=O)Cc2c(cc3c(c2)OCCO3)Cl)CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)Cc1cc2OCCOc2cc1Cl)C
• InChI: InChI=1S/C17H23ClN2O4/c1-19(2)10-17(22)3-4-20(11-17)16(21)8-12-7-14-15(9-13(12)18)24-6-5-23-14/h7,9,22H,3-6,8,10-11H2,1-2H3
• InChIKey: HHIAOADKLFVQLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}ethanone
• 别名: 1-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-3-[(dimethylamino)methyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.983334
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6269262
• LogD (pH = 7.4): -1.0290182
• Log P: 0.56909394
• 摩尔折射率: 91.511 cm^3
• 极化性: 35.758923 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.62
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 4