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

• ChemBase编号: 832944
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: N1(C[C@H]([C@@H](C1)c1ccncc1)C(=O)O)C(=O)CN1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C21H23N3O4/c25-20(14-23-9-10-28-19-4-2-1-3-16(19)11-23)24-12-17(18(13-24)21(26)27)15-5-7-22-8-6-15/h1-8,17-18H,9-14H2,(H,26,27)/t17-,18+/m0/s1
• InChIKey: RAOSVCDLYPTQHY-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(pyridin-4-yl)-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-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylacetyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5484447
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7017452
• LogD (pH = 7.4): -2.3026414
• Log P: -1.690353
• 摩尔折射率: 102.8317 cm^3
• 极化性: 39.91775 Å^3
• 极化表面积: 82.97 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: 6
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.0
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 4