(1S,5R)-3-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 558549
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1n[nH]c2c1CN(C)CC2)C
• InChI: InChI=1S/C20H29N5O2/c1-13(2)6-9-25-15-5-4-14(19(25)26)10-24(11-15)20(27)18-16-12-23(3)8-7-17(16)21-22-18/h6,14-15H,4-5,7-12H2,1-3H3,(H,21,22)/t14-,15+/m0/s1
• InChIKey: WUMQWWYXPMZUDS-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(3-methylbut-2-en-1-yl)-3-[(5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 9.89664
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.82246286
• LogD (pH = 7.4): 0.58526045
• Log P: 0.75277334
• 摩尔折射率: 106.7483 cm^3
• 极化性: 39.68409 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: 4
• 质子供体: 1
• Log P: -0.16
• LOG S: -3.08
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 3