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

• ChemBase编号: 416141
• 分子式: C17H18ClN3O2S
• 平均质量: 363.86172
• 单一同位素质量: 363.08082551
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1sc(cc1)Cl)CCc1ncccc1
• Canonical SMILES: Clc1ccc(s1)CN1C[C@@H]2[C@H](C1)N(C(=O)O2)CCc1ccccn1
• InChI: InChI=1S/C17H18ClN3O2S/c18-16-5-4-13(24-16)9-20-10-14-15(11-20)23-17(22)21(14)8-6-12-3-1-2-7-19-12/h1-5,7,14-15H,6,8-11H2/t14-,15+/m0/s1
• InChIKey: JIAKJVPEPSQVTI-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-[(5-chlorothiophen-2-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-[(5-chlorothiophen-2-yl)methyl]-3-[2-(pyridin-2-yl)ethyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-[(5-chloro-2-thienyl)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: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3686042
• LogD (pH = 7.4): 3.0444841
• Log P: 3.0641642
• 摩尔折射率: 91.4045 cm^3
• 极化性: 36.34934 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 2.82
• LOG S: -3.08
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5