(3S,4S)-4-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 605993
• 分子式: C17H19NO5
• 平均质量: 317.33646
• 单一同位素质量: 317.12632271
• SMILES: N1(C(=O)c2cc3c(OCCO3)cc2)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C17H19NO5/c19-16(11-3-4-14-15(7-11)23-6-5-22-14)18-8-12(10-1-2-10)13(9-18)17(20)21/h3-4,7,10,12-13H,1-2,5-6,8-9H2,(H,20,21)/t12-,13+/m0/s1
• InChIKey: HLRRAXWVLQCZIZ-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5863838
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7068484
• LogD (pH = 7.4): -2.1460924
• Log P: 1.2016549
• 摩尔折射率: 81.3331 cm^3
• 极化性: 31.336958 Å^3
• 极化表面积: 76.07 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: 1.82
• LOG S: -3.07
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 3