(2S,4R)-4-(dimethylamino)-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 416548
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)O)Cc1cc2c(cc1C)OCCO2
• Canonical SMILES: CN([C@@H]1C[C@H](N(C1)Cc1cc2OCCOc2cc1C)C(=O)O)C
• InChI: InChI=1S/C17H24N2O4/c1-11-6-15-16(23-5-4-22-15)7-12(11)9-19-10-13(18(2)3)8-14(19)17(20)21/h6-7,13-14H,4-5,8-10H2,1-3H3,(H,20,21)/t13-,14+/m1/s1
• InChIKey: GWRQTNQDSDPEGS-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(dimethylamino)-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-4-(dimethylamino)-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyrrolidine-2-carboxylic acid
• 别名: (4R)-4-(dimethylamino)-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-L-proline

理论计算性质

Provided by Chembridge

• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: 1.34
• LOG S: -4.75

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 1.275615
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4313922
• LogD (pH = 7.4): -1.1395081
• Log P: -1.1402177
• 摩尔折射率: 87.0149 cm^3
• 极化性: 33.979862 Å^3
• 极化表面积: 62.24 Å^2