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

• ChemBase编号: 519680
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)C)C
• InChI: InChI=1S/C17H26N4O3/c1-4-24-8-7-21-15(9-12(2)18-21)17(23)20-10-13-5-6-14(11-20)19(3)16(13)22/h9,13-14H,4-8,10-11H2,1-3H3/t13-,14+/m0/s1
• InChIKey: JZKUOJOQBCPGKA-UONOGXRCSA-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-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(2-ethoxyethyl)-5-methylpyrazole-3-carbonyl]-6-methyl-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-methyl-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): -0.18213437
• LogD (pH = 7.4): -0.18202955
• Log P: -0.18202822
• 摩尔折射率: 101.639 cm^3
• 极化性: 34.25819 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: -1.1
• LOG S: -2.01
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5