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

• ChemBase编号: 338782
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)Cc1c(ccs1)C)CCCN1CCOCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1CCCN1CCOCC1)CN(C2)Cc1sccc1C
• InChI: InChI=1S/C18H27N3O3S/c1-14-3-10-25-17(14)13-20-11-15-16(12-20)24-18(22)21(15)5-2-4-19-6-8-23-9-7-19/h3,10,15-16H,2,4-9,11-13H2,1H3/t15-,16+/m0/s1
• InChIKey: JGKISCMHIFBNFU-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-[(3-methylthiophen-2-yl)methyl]-3-[3-(morpholin-4-yl)propyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-5-[(3-methylthiophen-2-yl)methyl]-3-[3-(morpholin-4-yl)propyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-[(3-methyl-2-thienyl)methyl]-3-(3-morpholin-4-ylpropyl)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): -1.3309805
• LogD (pH = 7.4): 1.4334416
• Log P: 1.8423634
• 摩尔折射率: 97.8071 cm^3
• 极化性: 38.168755 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 1.43
• LOG S: -2.08
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6