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

• ChemBase编号: 712981
• 分子式: C18H25N5O4
• 平均质量: 375.4222
• 单一同位素质量: 375.19065431
• SMILES: N1(C(=O)c2ncc(nc2)C)C[C@@H]2N(C(=O)O[C@@H]2C1)CCCN1CCOCC1
• Canonical SMILES: O=C(c1ncc(nc1)C)N1C[C@H]2[C@@H](C1)OC(=O)N2CCCN1CCOCC1
• InChI: InChI=1S/C18H25N5O4/c1-13-9-20-14(10-19-13)17(24)22-11-15-16(12-22)27-18(25)23(15)4-2-3-21-5-7-26-8-6-21/h9-10,15-16H,2-8,11-12H2,1H3/t15-,16+/m0/s1
• InChIKey: WCMHBMJYKQWRIP-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-(5-methylpyrazine-2-carbonyl)-3-[3-(morpholin-4-yl)propyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-5-(5-methylpyrazine-2-carbonyl)-3-[3-(morpholin-4-yl)propyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-[(5-methylpyrazin-2-yl)carbonyl]-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): -2.3699665
• LogD (pH = 7.4): -1.2244663
• Log P: -1.1454681
• 摩尔折射率: 96.1108 cm^3
• 极化性: 37.2778 Å^3
• 极化表面积: 88.1 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: 7
• 质子供体: 0
• Log P: -1.53
• LOG S: -1.94
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 5