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

• ChemBase编号: 613557
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(Cc3n[nH]c(c3)C(C)(C)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1n[nH]c(c1)C(C)(C)C)N(C)C
• InChI: InChI=1S/C18H31N5O/c1-18(2,3)16-8-14(19-20-16)11-22-9-13-6-7-15(22)12-23(10-13)17(24)21(4)5/h8,13,15H,6-7,9-12H2,1-5H3,(H,19,20)/t13-,15-/m1/s1
• InChIKey: HPLAIFBOOISHTG-UKRRQHHQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.914932
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.29099384
• LogD (pH = 7.4): 1.4428728
• Log P: 1.5232625
• 摩尔折射率: 96.9221 cm^3
• 极化性: 37.091038 Å^3
• 极化表面积: 55.47 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: 2.16
• LOG S: -3.48
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 3