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

• ChemBase编号: 632799
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CN1Cc2c(OCC1)cccc2)C1CC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H24N2O4/c22-18(21-10-15(13-5-6-13)16(11-21)19(23)24)12-20-7-8-25-17-4-2-1-3-14(17)9-20/h1-4,13,15-16H,5-12H2,(H,23,24)/t15-,16+/m0/s1
• InChIKey: NTZZHQPYAQPKHB-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.829071
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3426841
• LogD (pH = 7.4): -2.0201864
• Log P: -1.336931
• 摩尔折射率: 92.241 cm^3
• 极化性: 36.026443 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: 2.01
• LOG S: -3.43
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4