N,N-dimethyl-2-[(1S,5R)-7-oxo-3-(3-propyl-1H-pyrazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

• ChemBase编号: 787444
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3[nH]nc(c3)CCC)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C18H27N5O3/c1-4-5-13-8-15(20-19-13)18(26)22-9-12-6-7-14(10-22)23(17(12)25)11-16(24)21(2)3/h8,12,14H,4-7,9-11H2,1-3H3,(H,19,20)/t12-,14+/m0/s1
• InChIKey: MLNWCBNOETUVCZ-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-7-oxo-3-(3-propyl-1H-pyrazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-7-oxo-3-(5-propyl-2H-pyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-7-oxo-3-[(3-propyl-1H-pyrazol-5-yl)carbonyl]-3,6-diazabicyclo[3.2.2]non-6-yl}acetamide

理论计算性质

JChem

• Acid pKa: 9.766989
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.35218406
• LogD (pH = 7.4): -0.35385683
• Log P: -0.3520394
• 摩尔折射率: 97.559 cm^3
• 极化性: 36.7111 Å^3
• 极化表面积: 89.61 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: 1
• Log P: -1.08
• LOG S: -2.22
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 5