4-[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene

• ChemBase编号: 766512
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: N1(c2c3Cc4c(OCc3ncn2)cccc4)C[C@@H]2[C@@H]([C@H](C1)CC2)OC
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)c1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C20H23N3O2/c1-24-19-14-6-7-15(19)10-23(9-14)20-16-8-13-4-2-3-5-18(13)25-11-17(16)21-12-22-20/h2-5,12,14-15,19H,6-11H2,1H3/t14-,15+,19+
• InChIKey: TWWRTXOYVACLBR-QWHZDKJVSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-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-[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene
• 别名: 4-[(8-syn)-8-methoxy-3-azabicyclo[3.2.1]oct-3-yl]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.968863
• LogD (pH = 7.4): 2.9750862
• Log P: 2.975166
• 摩尔折射率: 97.2033 cm^3
• 极化性: 36.782936 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.62
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 2