(1S,6R)-3-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 444103
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(nc(c(o1)C)CN1C[C@H]2N[C@@H](CC1)CC2)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)c1nc(c(o1)C)CN1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C21H29N3O3/c1-13-19(25-3)8-7-17(20(13)26-4)21-23-18(14(2)27-21)12-24-10-9-15-5-6-16(11-24)22-15/h7-8,15-16,22H,5-6,9-12H2,1-4H3/t15-,16+/m1/s1
• InChIKey: QYTREXPZWRYZRS-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1S,6R)-3-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1S*,6R*)-3-{[2-(2,4-dimethoxy-3-methylphenyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1070343
• LogD (pH = 7.4): -0.6778744
• Log P: 2.4097793
• 摩尔折射率: 115.509 cm^3
• 极化性: 41.476055 Å^3
• 极化表面积: 59.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.42
• 极化表面积: 59.76 Å^2
• 可自由旋转的化学键: 5