(1S,5R)-6-(cyclopropylmethyl)-3-{2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 656001
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n12c(=O)c(C(=O)N3C[C@H]4C(=O)N([C@@H](C3)CC4)CC3CC3)c[nH]c1cc(n2)C
• Canonical SMILES: Cc1cc2n(n1)c(=O)c(c[nH]2)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C19H23N5O3/c1-11-6-16-20-7-15(19(27)24(16)21-11)18(26)22-9-13-4-5-14(10-22)23(17(13)25)8-12-2-3-12/h6-7,12-14,20H,2-5,8-10H2,1H3/t13-,14+/m0/s1
• InChIKey: YXFUWMKXDDDFGL-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-{2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-{2-methyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: 6-{[(1S*,5R*)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.882724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.002833856
• LogD (pH = 7.4): 0.002700566
• Log P: 0.0028363413
• 摩尔折射率: 98.595 cm^3
• 极化性: 37.047703 Å^3
• 极化表面积: 87.54 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: -0.8
• LOG S: -2.52
• 极化表面积: 90.78 Å^2
• 可自由旋转的化学键: 3