1-[(3aS,6aS)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-octahydropyrrolo[2,3-c]pyrrol-5-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase编号: 391282
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: N1(C[C@H]2N(Cc3n(ccn3)C)CC[C@H]2C1)C(=O)CCc1c(ncs1)C
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CCN2Cc1nccn1C)CCc1scnc1C
• InChI: InChI=1S/C18H25N5OS/c1-13-16(25-12-20-13)3-4-18(24)23-9-14-5-7-22(15(14)10-23)11-17-19-6-8-21(17)2/h6,8,12,14-15H,3-5,7,9-11H2,1-2H3/t14-,15+/m0/s1
• InChIKey: KRMUJFFXPMPFQR-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aS,6aS)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-octahydropyrrolo[2,3-c]pyrrol-5-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[(3aS,6aS)-1-[(1-methylimidazol-2-yl)methyl]-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: (3aS,6aS)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-5-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]octahydropyrrolo[3,4-b]pyrrole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.869915
• LogD (pH = 7.4): 0.36067033
• Log P: 0.49405733
• 摩尔折射率: 98.3818 cm^3
• 极化性: 37.742363 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 0.6
• LOG S: -2.33
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5