(1S,5R)-3-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 457306
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CCC)C
• InChI: InChI=1S/C19H30N4O3/c1-4-8-22-16-7-6-15(18(22)24)12-21(13-16)19(25)17-11-14(3)20-23(17)9-10-26-5-2/h11,15-16H,4-10,12-13H2,1-3H3/t15-,16+/m0/s1
• InChIKey: DBQCIVAJRZFEJM-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(2-ethoxyethyl)-5-methylpyrazole-3-carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]carbonyl}-6-propyl-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): 0.69719577
• LogD (pH = 7.4): 0.6973008
• Log P: 0.69730216
• 摩尔折射率: 110.9116 cm^3
• 极化性: 37.923515 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.04
• LOG S: -3.12
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7