(3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-5-[(5-methylthiophen-2-yl)methyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase编号: 483077
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1sc(cc1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)Cc1ccc(s1)C
• InChI: InChI=1S/C20H24N2O3S/c1-14-3-8-17(26-14)11-21-12-18-19(13-21)25-20(23)22(18)10-9-15-4-6-16(24-2)7-5-15/h3-8,18-19H,9-13H2,1-2H3/t18-,19+/m0/s1
• InChIKey: PSQNPSLROGTPRD-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-5-[(5-methylthiophen-2-yl)methyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-5-[(5-methylthiophen-2-yl)methyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-3-[2-(4-methoxyphenyl)ethyl]-5-[(5-methyl-2-thienyl)methyl]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): 2.1590843
• LogD (pH = 7.4): 3.7104487
• Log P: 3.9701622
• 摩尔折射率: 101.694 cm^3
• 极化性: 39.56141 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 3.98
• LOG S: -3.35
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5