4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene

• ChemBase编号: 850397
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: N1(c2c3Cc4c(OCc3ncn2)cccc4)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)c1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C18H21N3O2/c1-12-8-21(9-13(2)23-12)18-15-7-14-5-3-4-6-17(14)22-10-16(15)19-11-20-18/h3-6,11-13H,7-10H2,1-2H3/t12-,13+
• InChIKey: BYSQWIVRUBBVTA-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene
• IUPAC传统名: 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene
• 别名: 4-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidine

理论计算性质

Provided by Chembridge

• Log P: 2.26
• LOG S: -4.51
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 89.6093 cm^3
• 极化性: 33.828625 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1279485
• LogD (pH = 7.4): 3.1336353
• Log P: 3.1337085