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

• ChemBase编号: 449560
• 分子式: C16H20ClN7O
• 平均质量: 361.8293
• 单一同位素质量: 361.14178598
• SMILES: n1c(n[nH]c1CCC(=O)N1[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2)Cl
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C16H20ClN7O/c17-15-20-13(21-22-15)4-5-14(25)24-9-11-2-3-12(24)10-23(8-11)16-18-6-1-7-19-16/h1,6-7,11-12H,2-5,8-10H2,(H,20,21,22)/t11-,12+/m0/s1
• InChIKey: KMGQTXWWDNKQOQ-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.375561
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1486803
• LogD (pH = 7.4): 1.1088213
• Log P: 1.1513991
• 摩尔折射率: 96.348 cm^3
• 极化性: 35.468662 Å^3
• 极化表面积: 90.9 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: 1.79
• LOG S: -3.37
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 4