(1S,5R)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 695838
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(C[C@H](C1)CC2)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: Cc1onc(c1CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C22H29N3O3/c1-15-20(16(2)28-23-15)14-24-10-18-3-5-19(13-24)25(12-18)11-17-4-6-21-22(9-17)27-8-7-26-21/h4,6,9,18-19H,3,5,7-8,10-14H2,1-2H3/t18-,19+/m0/s1
• InChIKey: NPLGOEPCOGQBCU-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(3,5-dimethylisoxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.90010154
• LogD (pH = 7.4): 0.76457065
• Log P: 2.264931
• 摩尔折射率: 109.2254 cm^3
• 极化性: 41.902332 Å^3
• 极化表面积: 50.97 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: 6
• 质子供体: 0
• Log P: 2.02
• LOG S: -2.71
• 极化表面积: 50.97 Å^2
• 可自由旋转的化学键: 4