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

• ChemBase编号: 480021
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1)C(=O)CCCn1ncnc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)CCCn1cncn1
• InChI: InChI=1S/C19H26N6O/c26-19(5-3-9-24-15-20-14-22-24)25-11-16-6-7-18(25)13-23(10-16)12-17-4-1-2-8-21-17/h1-2,4,8,14-16,18H,3,5-7,9-13H2/t16-,18+/m0/s1
• InChIKey: GMSDUZLNOPAPBX-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: (1S*,5R*)-3-(pyridin-2-ylmethyl)-6-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-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): -1.490111
• LogD (pH = 7.4): 0.083558634
• Log P: 0.3641313
• 摩尔折射率: 111.0951 cm^3
• 极化性: 38.328285 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.14
• LOG S: -1.68
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6