4-[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene

• ChemBase编号: 692674
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(N2C[C@@H]3[C@@H]([C@H](C2)CC3)OC)c2c(nc(n1)C)COc1c(C2)cccc1
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)c1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C21H25N3O2/c1-13-22-18-12-26-19-6-4-3-5-14(19)9-17(18)21(23-13)24-10-15-7-8-16(11-24)20(15)25-2/h3-6,15-16,20H,7-12H2,1-2H3/t15-,16+,20+
• InChIKey: OZAMXUPIHQXECT-IGOJGBNBSA-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]-6-methyl-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]-6-methyl-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]-2-methyl-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): 3.528225
• LogD (pH = 7.4): 3.5873418
• Log P: 3.5881505
• 摩尔折射率: 101.8277 cm^3
• 极化性: 38.547127 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: 2.57
• LOG S: -5.07
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 2