(1S,5R)-6-propyl-3-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 816889
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: n1n(c(c(c1C)CCC(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CCC)C)C
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H30N4O2/c1-5-10-23-16-7-6-15(19(23)25)11-22(12-16)18(24)9-8-17-13(2)20-21(4)14(17)3/h15-16H,5-12H2,1-4H3/t15-,16+/m0/s1
• InChIKey: GTYJQUHZYIRAKO-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-propyl-3-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-propyl-3-[3-(trimethylpyrazol-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-propyl-3-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0892432
• LogD (pH = 7.4): 1.0917321
• Log P: 1.091764
• 摩尔折射率: 109.0441 cm^3
• 极化性: 37.333244 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.6
• LOG S: -3.09
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5