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

• ChemBase编号: 377258
• 分子式: C21H23N3O2S
• 平均质量: 381.49122
• 单一同位素质量: 381.15109799
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc(sc1)C(=O)C)Cc1cnccc1)CCC2
• Canonical SMILES: O=C1N(Cc2cccnc2)C[C@H]2[C@]31CCCN3[C@@H](C2)c1csc(c1)C(=O)C
• InChI: InChI=1S/C21H23N3O2S/c1-14(25)19-8-16(13-27-19)18-9-17-12-23(11-15-4-2-6-22-10-15)20(26)21(17)5-3-7-24(18)21/h2,4,6,8,10,13,17-18H,3,5,7,9,11-12H2,1H3/t17-,18-,21-/m0/s1
• InChIKey: NRZZHFZVLAKKAU-WFXMLNOXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.909998
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.022972895
• LogD (pH = 7.4): 1.46932
• Log P: 1.6580693
• 摩尔折射率: 104.5517 cm^3
• 极化性: 40.393497 Å^3
• 极化表面积: 53.51 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: 4
• 质子供体: 0
• Log P: 1.38
• LOG S: -2.12
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4