(1S,6R)-3-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 425225
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: n1c(oc(c1CN1C[C@H]2N[C@@H](CC1)CC2)C)c1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(cc2c1OCO2)c1oc(c(n1)CN1CC[C@@H]2N[C@H](C1)CC2)C
• InChI: InChI=1S/C20H25N3O4/c1-12-16(10-23-6-5-14-3-4-15(9-23)21-14)22-20(27-12)13-7-17(24-2)19-18(8-13)25-11-26-19/h7-8,14-15,21H,3-6,9-11H2,1-2H3/t14-,15+/m1/s1
• InChIKey: YAGSFQBYFFBGAJ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1S,6R)-3-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1S*,6R*)-3-{[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8402404
• LogD (pH = 7.4): -1.4104078
• Log P: 1.6772627
• 摩尔折射率: 109.7715 cm^3
• 极化性: 39.665142 Å^3
• 极化表面积: 68.99 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: 7
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.07
• 极化表面积: 68.99 Å^2
• 可自由旋转的化学键: 4