(3aS,6aR)-5-[(2-methyl-1-benzothiophen-3-yl)methyl]-3-(pyridin-2-ylmethyl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase编号: 337446
• 分子式: C21H21N3O2S
• 平均质量: 379.47534
• 单一同位素质量: 379.13544793
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(Cc1c(sc3c1cccc3)C)C2)Cc1ncccc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1Cc1ccccn1)CN(C2)Cc1c(C)sc2c1cccc2
• InChI: InChI=1S/C21H21N3O2S/c1-14-17(16-7-2-3-8-20(16)27-14)11-23-12-18-19(13-23)26-21(25)24(18)10-15-6-4-5-9-22-15/h2-9,18-19H,10-13H2,1H3/t18-,19+/m0/s1
• InChIKey: LEDZXOPYXNCOSO-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-[(2-methyl-1-benzothiophen-3-yl)methyl]-3-(pyridin-2-ylmethyl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-5-[(2-methyl-1-benzothiophen-3-yl)methyl]-3-(pyridin-2-ylmethyl)-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-[(2-methyl-1-benzothien-3-yl)methyl]-3-(2-pyridinylmethyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5774424
• LogD (pH = 7.4): 3.2591166
• Log P: 3.666115
• 摩尔折射率: 104.2469 cm^3
• 极化性: 41.800972 Å^3
• 极化表面积: 45.67 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: 3.51
• LOG S: -2.3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4