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

• ChemBase编号: 525753
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: n1(nc(c(c1C)C)C)CCC(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCn1nc(c(c1C)C)C
• InChI: InChI=1S/C19H30N4O3/c1-13-14(2)20-23(15(13)3)8-7-18(24)21-11-16-5-6-17(12-21)22(19(16)25)9-10-26-4/h16-17H,5-12H2,1-4H3/t16-,17+/m0/s1
• InChIKey: ZNMSBYSMJWYOJE-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-[3-(trimethyl-1H-pyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-[3-(trimethylpyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-[3-(3,4,5-trimethyl-1H-pyrazol-1-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): 0.30886215
• LogD (pH = 7.4): 0.3115245
• Log P: 0.31155854
• 摩尔折射率: 110.7316 cm^3
• 极化性: 38.05312 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: 1.09
• LOG S: -2.77
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6