(1S,5R)-6-(2-methoxyethyl)-3-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 646386
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: n1n(c(c(c1C)CCC(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC)C)C
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H30N4O3/c1-13-17(14(2)21(3)20-13)7-8-18(24)22-11-15-5-6-16(12-22)23(19(15)25)9-10-26-4/h15-16H,5-12H2,1-4H3/t15-,16+/m0/s1
• InChIKey: YCANZOFTQWMXCY-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-[3-(trimethylpyrazol-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.1629375
• LogD (pH = 7.4): 0.16542625
• Log P: 0.16545808
• 摩尔折射率: 110.815 cm^3
• 极化性: 38.04897 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: 0.54
• LOG S: -2.3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6