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

• ChemBase编号: 372658
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1oc(cc1)C)Cc1ncccc1
• Canonical SMILES: Cc1ccc(o1)CN1C[C@@H]2[C@H](C1)N(C(=O)O2)Cc1ccccn1
• InChI: InChI=1S/C17H19N3O3/c1-12-5-6-14(22-12)9-19-10-15-16(11-19)23-17(21)20(15)8-13-4-2-3-7-18-13/h2-7,15-16H,8-11H2,1H3/t15-,16+/m0/s1
• InChIKey: WHCTYOOIWRTOIJ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-[(5-methylfuran-2-yl)methyl]-3-(pyridin-2-ylmethyl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-5-[(5-methylfuran-2-yl)methyl]-3-(pyridin-2-ylmethyl)-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-[(5-methyl-2-furyl)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): 0.3451176
• LogD (pH = 7.4): 1.3513709
• Log P: 1.4040374
• 摩尔折射率: 83.3911 cm^3
• 极化性: 32.530945 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 1.71
• LOG S: -1.11
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4