(5S,9aS,9bS)-2-methyl-5-[3-(1H-pyrazol-1-yl)phenyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 389067
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc(n3nccc3)ccc1)C)CCC2
• Canonical SMILES: CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H22N4O/c1-21-13-15-12-17(22-9-3-7-19(15,22)18(21)24)14-5-2-6-16(11-14)23-10-4-8-20-23/h2,4-6,8,10-11,15,17H,3,7,9,12-13H2,1H3/t15-,17-,19-/m0/s1
• InChIKey: RMFRSIOZUFLLBM-IEZWGBDMSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-methyl-5-[3-(1H-pyrazol-1-yl)phenyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-methyl-5-[3-(pyrazol-1-yl)phenyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-methyl-5-[3-(1H-pyrazol-1-yl)phenyl]hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

Provided by Chembridge

• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0
• Log P: 2.24
• LOG S: -2.3

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4188809
• LogD (pH = 7.4): 0.18846533
• Log P: 1.7665582
• 摩尔折射率: 93.165 cm^3
• 极化性: 36.368465 Å^3
• 极化表面积: 41.37 Å^2