1-[(3S)-5-phenyl-3-(thiophen-2-yl)-3H-1,4-benzodiazepin-2-yl]azetidin-3-ol

• ChemBase编号: 6301
• 分子式: C22H19N3OS
• 平均质量: 373.47076
• 单一同位素质量: 373.12488324
• SMILES: N1=C([C@H](N=C(c2c1cccc2)c1ccccc1)c1sccc1)N1CC(C1)O
• Canonical SMILES: OC1CN(C1)C1=Nc2ccccc2C(=N[C@@H]1c1cccs1)c1ccccc1
• InChI: InChI=1S/C22H19N3OS/c26-16-13-25(14-16)22-21(19-11-6-12-27-19)24-20(15-7-2-1-3-8-15)17-9-4-5-10-18(17)23-22/h1-12,16,21,26H,13-14H2/t21-/m1/s1
• InChIKey: BKSGACYTXOQQNI-OAQYLSRUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S)-5-phenyl-3-(thiophen-2-yl)-3H-1,4-benzodiazepin-2-yl]azetidin-3-ol
• IUPAC传统名: 1-[(3S)-5-phenyl-3-(thiophen-2-yl)-3H-1,4-benzodiazepin-2-yl]azetidin-3-ol
• 别名: 1-[(3S)-5-PHENYL-3-THIOPHEN-2-YL-3H-1,4-BENZODIAZEPIN-2-YL]AZETIDIN-3-OL

登记号

• PubChem SID: 162103468
• PubChem CID: 25113120

理论计算性质

JChem

• Acid pKa: 14.7613945
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7016249
• LogD (pH = 7.4): 4.0653677
• Log P: 4.072693
• 摩尔折射率: 109.6144 cm^3
• 极化性: 40.921547 Å^3
• 极化表面积: 48.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.6
• LOG S: -4.77
• 溶解度: 6.30e-03 g/l

详细说明

DrugBank - DB08698

Drug information: experimental