(1S,5R)-6-[4-(propan-2-yloxy)benzoyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 721412
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1(C(=O)c2ccc(OC(C)C)cc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: CC(Oc1ccc(cc1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)C
• InChI: InChI=1S/C23H29N3O2/c1-17(2)28-22-10-7-19(8-11-22)23(27)26-14-18-6-9-21(26)16-25(13-18)15-20-5-3-4-12-24-20/h3-5,7-8,10-12,17-18,21H,6,9,13-16H2,1-2H3/t18-,21+/m0/s1
• InChIKey: VIOIDHOFBHTKLH-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[4-(propan-2-yloxy)benzoyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(4-isopropoxybenzoyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(4-isopropoxybenzoyl)-3-(2-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): 1.3694661
• LogD (pH = 7.4): 2.7426548
• Log P: 2.8924282
• 摩尔折射率: 110.3654 cm^3
• 极化性: 42.8561 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -2.84
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5