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

• ChemBase编号: 822169
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1c(cc2c(c1)CCC2)OC)Cc1ncccc1
• Canonical SMILES: COc1cc2CCCc2cc1CN1C[C@@H]2[C@H](C1)N(C(=O)O2)Cc1ccccn1
• InChI: InChI=1S/C22H25N3O3/c1-27-20-10-16-6-4-5-15(16)9-17(20)11-24-13-19-21(14-24)28-22(26)25(19)12-18-7-2-3-8-23-18/h2-3,7-10,19,21H,4-6,11-14H2,1H3/t19-,21+/m0/s1
• InChIKey: BRWKXOJNXJDWDB-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(pyridin-2-ylmethyl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-5-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(pyridin-2-ylmethyl)-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-[(6-methoxy-2,3-dihydro-1H-inden-5-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9356961
• LogD (pH = 7.4): 2.941653
• Log P: 2.9942436
• 摩尔折射率: 105.1949 cm^3
• 极化性: 41.037853 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.96
• LOG S: -2.5
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 4