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

• ChemBase编号: 315412
• 分子式: C24H25N5O
• 平均质量: 399.4882
• 单一同位素质量: 399.20591045
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1ccc(n3nccc3)cc1)Cc1cnccc1)CCC2
• Canonical SMILES: O=C1N(Cc2cccnc2)C[C@H]2[C@]31CCCN3[C@@H](C2)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C24H25N5O/c30-23-24-9-2-12-28(24)22(19-5-7-21(8-6-19)29-13-3-11-26-29)14-20(24)17-27(23)16-18-4-1-10-25-15-18/h1,3-8,10-11,13,15,20,22H,2,9,12,14,16-17H2/t20-,22-,24-/m0/s1
• InChIKey: JRROILIICVKLBJ-SSPYTLHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.87943375
• LogD (pH = 7.4): 0.8226919
• Log P: 2.2733588
• 摩尔折射率: 115.6207 cm^3
• 极化性: 45.065357 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.38
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4