(1R,5R)-6-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 528390
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C(=O)CCc3n[nH]c(c3C)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C18H29N5O2/c1-12-13(2)19-20-16(12)7-8-17(24)23-10-14-5-6-15(23)11-22(9-14)18(25)21(3)4/h14-15H,5-11H2,1-4H3,(H,19,20)/t14-,15+/m0/s1
• InChIKey: KSQWGONNGBXMGT-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.34472197
• LogD (pH = 7.4): 0.3449586
• Log P: 0.3449616
• 摩尔折射率: 97.6495 cm^3
• 极化性: 36.726284 Å^3
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.04
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 3