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

• ChemBase编号: 612418
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: N1(C(=O)c2cc(n3cnnc3)ccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C22H24N6O/c29-22(19-4-1-5-20(9-19)27-15-24-25-16-27)28-13-18-6-7-21(28)14-26(12-18)11-17-3-2-8-23-10-17/h1-5,8-10,15-16,18,21H,6-7,11-14H2/t18-,21+/m0/s1
• InChIKey: GGUGMGMZBSBIPU-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(pyridin-3-ylmethyl)-6-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(pyridin-3-ylmethyl)-6-[3-(1,2,4-triazol-4-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(pyridin-3-ylmethyl)-6-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-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): -1.2740649
• LogD (pH = 7.4): 0.4557817
• Log P: 0.99795747
• 摩尔折射率: 123.4216 cm^3
• 极化性: 42.85907 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: 0.24
• LOG S: -2.25
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4