3-[(9bS)-5-oxo-1H,2H,3H,5H,9bH-benzo[a]pyrrolizin-9-yl]-1-{5-[(2S)-pyrrolidin-2-yl]-1H-pyrazol-3-yl}urea

• ChemBase编号: 4629
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c12[C@H]3N(C(=O)c1cccc2NC(=O)Nc1cc([nH]n1)[C@@H]1CCCN1)CCC3
• Canonical SMILES: O=C(Nc1cccc2c1[C@@H]1CCCN1C2=O)Nc1n[nH]c(c1)[C@@H]1CCCN1
• InChI: InChI=1S/C19H22N6O2/c26-18-11-4-1-5-13(17(11)15-7-3-9-25(15)18)21-19(27)22-16-10-14(23-24-16)12-6-2-8-20-12/h1,4-5,10,12,15,20H,2-3,6-9H2,(H3,21,22,23,24,27)/t12-,15-/m0/s1
• InChIKey: IWOOJEZSDPRYAZ-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(9bS)-5-oxo-1H,2H,3H,5H,9bH-benzo[a]pyrrolizin-9-yl]-1-{5-[(2S)-pyrrolidin-2-yl]-1H-pyrazol-3-yl}urea
• IUPAC传统名: 3-[(9bS)-5-oxo-1H,2H,3H,9bH-benzo[a]pyrrolizin-9-yl]-1-{5-[(2S)-pyrrolidin-2-yl]-1H-pyrazol-3-yl}urea
• 别名: 1-(5-OXO-2,3,5,9B-TETRAHYDRO-1H-PYRROLO[2,1-A]ISOINDOL-9-YL)-3-(5-PYRROLIDIN-2-YL-1H-PYRAZOL-3-YL)-UREA

登记号

• PubChem SID: 99443447; 160968061
• PubChem CID: 445841

理论计算性质

JChem

• Acid pKa: 10.62513
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.6320556
• LogD (pH = 7.4): -0.30021492
• Log P: 1.3241323
• 摩尔折射率: 105.028 cm^3
• 极化性: 37.82149 Å^3
• 极化表面积: 102.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.21
• LOG S: -3.97
• 溶解度: 3.95e-02 g/l

详细说明

DrugBank - DB06976

Drug information: experimental