(3S,4S)-1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid

• ChemBase编号: 707424
• 分子式: C18H25NO5
• 平均质量: 335.3948
• 单一同位素质量: 335.17327291
• SMILES: [C@H]1(C(=O)O)[C@@H](CN(C1)Cc1c(cc2c(c1)OCCO2)OC)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)Cc1cc2OCCOc2cc1OC
• InChI: InChI=1S/C18H25NO5/c1-3-4-12-9-19(11-14(12)18(20)21)10-13-7-16-17(8-15(13)22-2)24-6-5-23-16/h7-8,12,14H,3-6,9-11H2,1-2H3,(H,20,21)/t12-,14-/m1/s1
• InChIKey: HSAHDPMPNZIATN-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9555638
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.42219967
• LogD (pH = 7.4): -0.43341976
• Log P: -0.42184067
• 摩尔折射率: 89.3218 cm^3
• 极化性: 35.061382 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.47
• LOG S: -5.82
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 6