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

• ChemBase编号: 864065
• 分子式: C23H24N6O
• 平均质量: 400.47626
• 单一同位素质量: 400.20115942
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1n(c3ncccn3)ccc1)Cc1cnccc1)CCC2
• Canonical SMILES: O=C1N(Cc2cccnc2)C[C@H]2[C@]31CCCN3[C@@H](C2)c1cccn1c1ncccn1
• InChI: InChI=1S/C23H24N6O/c30-21-23-7-3-12-29(23)20(19-6-2-11-28(19)22-25-9-4-10-26-22)13-18(23)16-27(21)15-17-5-1-8-24-14-17/h1-2,4-6,8-11,14,18,20H,3,7,12-13,15-16H2/t18-,20-,23-/m0/s1
• InChIKey: ITNPLWYXSUHVTP-LEDOBFOHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.800194
• LogD (pH = 7.4): 1.0140729
• Log P: 1.8243357
• 摩尔折射率: 123.4992 cm^3
• 极化性: 43.510075 Å^3
• 极化表面积: 67.15 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: 6
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.48
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4