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

• ChemBase编号: 530910
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)N(C)C)C[C@@H](C2)CC3)n(nc(c1)C(C)C)C
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cc(nn1C)C(C)C)N(C)C
• InChI: InChI=1S/C18H29N5O2/c1-12(2)15-8-16(21(5)19-15)17(24)23-10-13-6-7-14(23)11-22(9-13)18(25)20(3)4/h8,12-14H,6-7,9-11H2,1-5H3/t13-,14+/m0/s1
• InChIKey: MAAMVAZIXPSYAV-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-(5-isopropyl-2-methylpyrazole-3-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-[(3-isopropyl-1-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7518245
• LogD (pH = 7.4): 0.75189745
• Log P: 0.7518984
• 摩尔折射率: 108.1164 cm^3
• 极化性: 36.518715 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.09
• LOG S: -3.12
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 2