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

• ChemBase编号: 486726
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1c(cc2c(c1)OCCO2)OC)c1cnccc1)C(=O)O
• Canonical SMILES: COc1cc2OCCOc2cc1CN1C[C@H]([C@@H](C1)C(=O)O)c1cccnc1
• InChI: InChI=1S/C20H22N2O5/c1-25-17-8-19-18(26-5-6-27-19)7-14(17)10-22-11-15(16(12-22)20(23)24)13-3-2-4-21-9-13/h2-4,7-9,15-16H,5-6,10-12H2,1H3,(H,23,24)/t15-,16+/m0/s1
• InChIKey: JKQHLVCBIJVESF-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.6176116
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.3997838
• LogD (pH = 7.4): -1.4164526
• Log P: -1.3964055
• 摩尔折射率: 98.0579 cm^3
• 极化性: 38.23199 Å^3
• 极化表面积: 81.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.08
• LOG S: -3.59
• 极化表面积: 81.12 Å^2
• 可自由旋转的化学键: 5