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

• ChemBase编号: 677650
• 分子式: C17H23N3O2S2
• 平均质量: 365.51342
• 单一同位素质量: 365.12316899
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)C1CSCCSC1)CCc1ncccc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1CCc1ccccn1)CN(C2)C1CSCCSC1
• InChI: InChI=1S/C17H23N3O2S2/c21-17-20(6-4-13-3-1-2-5-18-13)15-9-19(10-16(15)22-17)14-11-23-7-8-24-12-14/h1-3,5,14-16H,4,6-12H2/t15-,16+/m0/s1
• InChIKey: AXKURMUPPLNCQR-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-(1,4-dithiepan-6-yl)-3-[2-(pyridin-2-yl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-5-(1,4-dithiepan-6-yl)-3-[2-(pyridin-2-yl)ethyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-(1,4-dithiepan-6-yl)-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): -1.153565
• LogD (pH = 7.4): 0.6494254
• Log P: 1.6103786
• 摩尔折射率: 98.2967 cm^3
• 极化性: 38.900803 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 1.7
• LOG S: -2.59
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4