methyl (2S)-1-{[4-(2,3-dihydro-1H-inden-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}pyrrolidine-2-carboxylate

• ChemBase编号: 823450
• 分子式: C25H30N2O3
• 平均质量: 406.5173
• 单一同位素质量: 406.22564283
• SMILES: N1([C@H](C(=O)OC)CCC1)Cc1cc2CN(C3Cc4c(C3)cccc4)CCOc2cc1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1Cc1ccc2c(c1)CN(CCO2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H30N2O3/c1-29-25(28)23-7-4-10-27(23)16-18-8-9-24-21(13-18)17-26(11-12-30-24)22-14-19-5-2-3-6-20(19)15-22/h2-3,5-6,8-9,13,22-23H,4,7,10-12,14-17H2,1H3/t23-/m0/s1
• InChIKey: QEUDTMCINRSVFC-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{[4-(2,3-dihydro-1H-inden-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-{[4-(2,3-dihydro-1H-inden-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}pyrrolidine-2-carboxylate
• 别名: methyl 1-{[4-(2,3-dihydro-1H-inden-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}-L-prolinate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.0070917453
• LogD (pH = 7.4): 2.439081
• Log P: 3.8812642
• 摩尔折射率: 118.125 cm^3
• 极化性: 46.010765 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 4.28
• LOG S: -3.4
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4