(1S,5R)-3-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 747191
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CCC)cc(n[nH]1)c1sc(cc1)C
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1[nH]nc(c1)c1ccc(s1)C
• InChI: InChI=1S/C19H24N4O2S/c1-3-8-23-14-6-5-13(18(23)24)10-22(11-14)19(25)16-9-15(20-21-16)17-7-4-12(2)26-17/h4,7,9,13-14H,3,5-6,8,10-11H2,1-2H3,(H,20,21)/t13-,14+/m0/s1
• InChIKey: DNWUNZUPAMWMPQ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]carbonyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 8.963163
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5883572
• LogD (pH = 7.4): 2.5770829
• Log P: 2.588508
• 摩尔折射率: 102.0224 cm^3
• 极化性: 39.529755 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.03
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4