(3S,4R)-4-(3-fluorophenyl)-1-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 855326
• 分子式: C22H23FN2O4
• 平均质量: 398.4274232
• 单一同位素质量: 398.16418545
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CN1Cc2c(OCC1)cccc2)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C22H23FN2O4/c23-17-6-3-5-15(10-17)18-12-25(13-19(18)22(27)28)21(26)14-24-8-9-29-20-7-2-1-4-16(20)11-24/h1-7,10,18-19H,8-9,11-14H2,(H,27,28)/t18-,19+/m0/s1
• InChIKey: ODGKQRWXYNNNIG-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-fluorophenyl)-1-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylacetyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8081615
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.34615955
• LogD (pH = 7.4): -1.0171319
• Log P: -0.33989474
• 摩尔折射率: 105.205 cm^3
• 极化性: 40.496277 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.75
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4