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

• ChemBase编号: 315503
• 分子式: C26H29ClN4O3
• 平均质量: 480.98646
• 单一同位素质量: 480.19281849
• SMILES: n1(c(CN2Cc3c(OCC2)ccc(CN2[C@H](C(=O)OC)CCC2)c3)ccc1)c1ncc(cc1)Cl
• Canonical SMILES: COC(=O)[C@@H]1CCCN1Cc1ccc2c(c1)CN(CCO2)Cc1cccn1c1ccc(cn1)Cl
• InChI: InChI=1S/C26H29ClN4O3/c1-33-26(32)23-5-3-10-30(23)16-19-6-8-24-20(14-19)17-29(12-13-34-24)18-22-4-2-11-31(22)25-9-7-21(27)15-28-25/h2,4,6-9,11,14-15,23H,3,5,10,12-13,16-18H2,1H3/t23-/m0/s1
• InChIKey: RHPZRHKPADODLS-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-[(4-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-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-(5-chloropyridin-2-yl)pyrrol-2-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl 1-[(4-{[1-(5-chloro-2-pyridinyl)-1H-pyrrol-2-yl]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): 1.8779491
• LogD (pH = 7.4): 4.11306
• Log P: 4.355297
• 摩尔折射率: 142.9815 cm^3
• 极化性: 51.48925 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.63
• LOG S: -2.56
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 6