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

• ChemBase编号: 776449
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: N1(C(=O)c2ccc(c3nc[nH]n3)cc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)c1ccc(cc1)c1n[nH]cn1
• InChI: InChI=1S/C22H24N6O/c29-22(19-6-4-18(5-7-19)21-24-15-25-26-21)28-13-17-3-8-20(28)14-27(12-17)11-16-2-1-9-23-10-16/h1-2,4-7,9-10,15,17,20H,3,8,11-14H2,(H,24,25,26)/t17-,20+/m0/s1
• InChIKey: CZAYGDOXOADOAU-FXAWDEMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.453175
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3106905
• LogD (pH = 7.4): 1.4501464
• Log P: 1.9315614
• 摩尔折射率: 123.5296 cm^3
• 极化性: 42.853664 Å^3
• 极化表面积: 78.01 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: 1
• Log P: 1.06
• LOG S: -1.64
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4