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

• ChemBase编号: 765044
• 分子式: C16H21N7O
• 平均质量: 327.38424
• 单一同位素质量: 327.18075833
• SMILES: N1(C(=O)CCn2ncnc2)[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)CCn1cncn1
• InChI: InChI=1S/C16H21N7O/c24-15(4-7-22-12-17-11-20-22)23-9-13-2-3-14(23)10-21(8-13)16-18-5-1-6-19-16/h1,5-6,11-14H,2-4,7-10H2/t13-,14+/m0/s1
• InChIKey: VPDMTLCBALZVME-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: (1S*,5R*)-3-(2-pyrimidinyl)-6-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.13119608
• LogD (pH = 7.4): 0.13356315
• Log P: 0.1335934
• 摩尔折射率: 101.5154 cm^3
• 极化性: 33.410942 Å^3
• 极化表面积: 80.04 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: 0.4
• LOG S: -1.93
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4