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

• ChemBase编号: 509104
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)Cc1cnc(nc1)CC)CCCN1CCOCC1
• Canonical SMILES: CCc1ncc(cn1)CN1C[C@@H]2[C@H](C1)N(C(=O)O2)CCCN1CCOCC1
• InChI: InChI=1S/C19H29N5O3/c1-2-18-20-10-15(11-21-18)12-23-13-16-17(14-23)27-19(25)24(16)5-3-4-22-6-8-26-9-7-22/h10-11,16-17H,2-9,12-14H2,1H3/t16-,17+/m0/s1
• InChIKey: HSNKIFIXKJRZEZ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-[(2-ethylpyrimidin-5-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-[(2-ethylpyrimidin-5-yl)methyl]-3-[3-(morpholin-4-yl)propyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-[(2-ethylpyrimidin-5-yl)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: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2593501
• LogD (pH = 7.4): 0.51521873
• Log P: 0.61262363
• 摩尔折射率: 101.7916 cm^3
• 极化性: 39.570755 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.44
• LOG S: -1.86
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7