methyl (2S)-1-({4-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)pyrrolidine-2-carboxylate

• ChemBase编号: 593027
• 分子式: C27H35N3O3
• 平均质量: 449.5851
• 单一同位素质量: 449.267842
• SMILES: N1([C@H](C(=O)OC)CCC1)Cc1cc2CN(Cc3cc4c(N(CCC4)C)cc3)CCOc2cc1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1Cc1ccc2c(c1)CN(CCO2)Cc1ccc2c(c1)CCCN2C
• InChI: InChI=1S/C27H35N3O3/c1-28-11-3-5-22-15-20(7-9-24(22)28)17-29-13-14-33-26-10-8-21(16-23(26)19-29)18-30-12-4-6-25(30)27(31)32-2/h7-10,15-16,25H,3-6,11-14,17-19H2,1-2H3/t25-/m0/s1
• InChIKey: LPZDIHSVNYYGHC-VWLOTQADSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-({4-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-({4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)pyrrolidine-2-carboxylate
• 别名: methyl 1-({4-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-L-prolinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0279173
• LogD (pH = 7.4): 3.5441809
• Log P: 4.0854483
• 摩尔折射率: 132.7294 cm^3
• 极化性: 50.907658 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.98
• LOG S: -3.71
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5