(1R,5R)-6-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 574579
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)N(C)C)C[C@@H](C2)CC3)n(nc(c1)C)CCOCC
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C)C
• InChI: InChI=1S/C19H31N5O3/c1-5-27-9-8-24-17(10-14(2)20-24)18(25)23-12-15-6-7-16(23)13-22(11-15)19(26)21(3)4/h10,15-16H,5-9,11-13H2,1-4H3/t15-,16+/m0/s1
• InChIKey: RKFTYYZTHWVJMJ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-[2-(2-ethoxyethyl)-5-methylpyrazole-3-carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-{[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]carbonyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.18189733
• LogD (pH = 7.4): -0.18179263
• Log P: -0.18179129
• 摩尔折射率: 114.7071 cm^3
• 极化性: 39.075657 Å^3
• 极化表面积: 70.91 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: -0.25
• LOG S: -3.05
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 5