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

• ChemBase编号: 346927
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: N1(C(=O)c2c(c3nc[nH]n3)cccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(c1ccccc1c1nc[nH]n1)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C22H24N6O/c29-22(20-7-2-1-6-19(20)21-24-15-25-26-21)28-12-16-8-9-18(28)14-27(11-16)13-17-5-3-4-10-23-17/h1-7,10,15-16,18H,8-9,11-14H2,(H,24,25,26)/t16-,18+/m0/s1
• InChIKey: MYOFGZXTYHKVEZ-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.830871
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.66307414
• LogD (pH = 7.4): 2.0698762
• Log P: 2.148299
• 摩尔折射率: 123.0074 cm^3
• 极化性: 42.859756 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: 0.08
• LOG S: -2.11
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4