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

• ChemBase编号: 623483
• 分子式: C17H25N5O4
• 平均质量: 363.4115
• 单一同位素质量: 363.19065431
• SMILES: N1(C(=O)c2nc(c[nH]2)C)C[C@@H]2N(C(=O)O[C@@H]2C1)CCCN1CCOCC1
• Canonical SMILES: O=C(c1[nH]cc(n1)C)N1C[C@H]2[C@@H](C1)OC(=O)N2CCCN1CCOCC1
• InChI: InChI=1S/C17H25N5O4/c1-12-9-18-15(19-12)16(23)21-10-13-14(11-21)26-17(24)22(13)4-2-3-20-5-7-25-8-6-20/h9,13-14H,2-8,10-11H2,1H3,(H,18,19)/t13-,14+/m0/s1
• InChIKey: OJPYGFWMPIXXMV-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-(4-methyl-1H-imidazole-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-(4-methyl-1H-imidazole-2-carbonyl)-3-[3-(morpholin-4-yl)propyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-[(4-methyl-1H-imidazol-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

• Acid pKa: 11.236933
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0631907
• LogD (pH = 7.4): -0.9159804
• Log P: -0.8368987
• 摩尔折射率: 93.2286 cm^3
• 极化性: 35.899223 Å^3
• 极化表面积: 91.0 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: 6
• 质子供体: 1
• Log P: -1.31
• LOG S: -2.04
• 极化表面积: 91.0 Å^2
• 可自由旋转的化学键: 5