(3aS,6aR)-5-(dimethyl-1,3-thiazole-5-carbonyl)-3-[2-(piperidin-1-yl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase编号: 850485
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: c1(C(=O)N2C[C@@H]3N(C(=O)O[C@@H]3C2)CCN2CCCCC2)c(nc(s1)C)C
• Canonical SMILES: O=C(c1sc(nc1C)C)N1C[C@H]2[C@@H](C1)OC(=O)N2CCN1CCCCC1
• InChI: InChI=1S/C18H26N4O3S/c1-12-16(26-13(2)19-12)17(23)21-10-14-15(11-21)25-18(24)22(14)9-8-20-6-4-3-5-7-20/h14-15H,3-11H2,1-2H3/t14-,15+/m0/s1
• InChIKey: ISIOPUKYSOKLLM-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-(dimethyl-1,3-thiazole-5-carbonyl)-3-[2-(piperidin-1-yl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-5-(dimethyl-1,3-thiazole-5-carbonyl)-3-[2-(piperidin-1-yl)ethyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-3-(2-piperidin-1-ylethyl)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): -1.8994238
• LogD (pH = 7.4): -0.1281435
• Log P: 0.8272303
• 摩尔折射率: 98.4319 cm^3
• 极化性: 37.90217 Å^3
• 极化表面积: 65.98 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: 0.36
• LOG S: -2.27
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 4