2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 859414
• 分子式: C20H30FN3O2
• 平均质量: 363.4695032
• 单一同位素质量: 363.23220544
• SMILES: N1(CC(=O)N2CCN(Cc3ccc(F)cc3)CCC2)C[C@H](O[C@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)CC(=O)N1CCCN(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H30FN3O2/c1-16-12-23(13-17(2)26-16)15-20(25)24-9-3-8-22(10-11-24)14-18-4-6-19(21)7-5-18/h4-7,16-17H,3,8-15H2,1-2H3/t16-,17+
• InChIKey: XUBAEJQGLZUXGR-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}ethanone
• 别名: 1-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]acetyl}-4-(4-fluorobenzyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.75740415
• LogD (pH = 7.4): 1.4014904
• Log P: 1.6974663
• 摩尔折射率: 101.3449 cm^3
• 极化性: 39.261814 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.95
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4