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

• ChemBase编号: 492423
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)CN2Cc3c(OCC2)cccc3)C[C@@H](C(=O)O)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H26N2O4/c1-2-5-14-11-21(12-16(14)19(23)24)18(22)13-20-8-9-25-17-7-4-3-6-15(17)10-20/h3-4,6-7,14,16H,2,5,8-13H2,1H3,(H,23,24)/t14-,16-/m1/s1
• InChIKey: UDBGUQPJRNZQGL-GDBMZVCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9334624
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.66763276
• LogD (pH = 7.4): -1.361879
• Log P: -0.6663899
• 摩尔折射率: 94.0956 cm^3
• 极化性: 36.747124 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.04
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5