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

• ChemBase编号: 640429
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)N(C)C)C[C@@H](C2)CC3)cc(n[nH]1)c1cscc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1[nH]nc(c1)c1cscc1)N(C)C
• InChI: InChI=1S/C18H23N5O2S/c1-21(2)18(25)22-8-12-3-4-14(10-22)23(9-12)17(24)16-7-15(19-20-16)13-5-6-26-11-13/h5-7,11-12,14H,3-4,8-10H2,1-2H3,(H,19,20)/t12-,14+/m0/s1
• InChIKey: XFSQCNHGKZXQQG-GXTWGEPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.236337
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0667567
• LogD (pH = 7.4): 1.0607173
• Log P: 1.0668477
• 摩尔折射率: 100.9775 cm^3
• 极化性: 38.91177 Å^3
• 极化表面积: 72.54 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: 1
• Log P: 0.49
• LOG S: -2.34
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 2