(3S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 781369
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cc2c(OCCO2)cc1)c1ccncc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccncc1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H20N2O4/c22-19(23)16-12-21(11-15(16)14-3-5-20-6-4-14)10-13-1-2-17-18(9-13)25-8-7-24-17/h1-6,9,15-16H,7-8,10-12H2,(H,22,23)/t15-,16+/m0/s1
• InChIKey: RTJPBSYJIIWHDH-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -1.2737352
• LogD (pH = 7.4): -1.2443928
• Log P: -1.2402116
• 摩尔折射率: 91.5947 cm^3
• 极化性: 35.69719 Å^3
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 2.752383
• 质子受体: 6

Provided by Chembridge

• 质子供体: 1
• Log P: 1.23
• LOG S: -3.5
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6