(1S,5R)-6-(4-methoxy-2-methylbenzoyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 558286
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)c2c(cc(cc2)OC)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1
• InChI: InChI=1S/C22H27N3O2/c1-16-11-20(27-2)5-6-21(16)22(26)25-14-18-3-4-19(25)15-24(13-18)12-17-7-9-23-10-8-17/h5-11,18-19H,3-4,12-15H2,1-2H3/t18-,19+/m0/s1
• InChIKey: AXXBLWWOFWRMFG-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(4-methoxy-2-methylbenzoyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(4-methoxy-2-methylbenzoyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(4-methoxy-2-methylbenzoyl)-3-(4-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.19441317
• LogD (pH = 7.4): 1.9432889
• Log P: 2.5509949
• 摩尔折射率: 106.7614 cm^3
• 极化性: 40.93585 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -2.38
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4