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

• ChemBase编号: 419509
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1c(cc2c(c1)CCC2)OC)CCc1ncccc1
• Canonical SMILES: COc1cc2CCCc2cc1CN1C[C@@H]2[C@H](C1)N(C(=O)O2)CCc1ccccn1
• InChI: InChI=1S/C23H27N3O3/c1-28-21-12-17-6-4-5-16(17)11-18(21)13-25-14-20-22(15-25)29-23(27)26(20)10-8-19-7-2-3-9-24-19/h2-3,7,9,11-12,20,22H,4-6,8,10,13-15H2,1H3/t20-,22+/m0/s1
• InChIKey: CKQWOXCTJAIKPB-RBBKRZOGSA-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-[2-(pyridin-2-yl)ethyl]-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-[2-(pyridin-2-yl)ethyl]-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-(2-pyridinyl)ethyl]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): 2.0272162
• LogD (pH = 7.4): 3.1608787
• Log P: 3.2312565
• 摩尔折射率: 109.8943 cm^3
• 极化性: 42.879654 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.35
• LOG S: -3.51
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5