1-[(3aS,6aS)-5-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-octahydropyrrolo[2,3-c]pyrrol-1-yl]propan-1-one

• ChemBase编号: 667466
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1C[C@H]2N(C(=O)CC)CC[C@H]2C1
• Canonical SMILES: CCC(=O)N1CC[C@@H]2[C@H]1CN(C2)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C17H23N5O2S/c1-3-15(23)22-7-6-12-8-21(10-14(12)22)9-13-4-5-16(24-13)25-17-19-18-11-20(17)2/h4-5,11-12,14H,3,6-10H2,1-2H3/t12-,14+/m0/s1
• InChIKey: LBHTTYREIZZLBF-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aS,6aS)-5-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-octahydropyrrolo[2,3-c]pyrrol-1-yl]propan-1-one
• IUPAC传统名: 1-[(3aS,6aS)-5-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-hexahydropyrrolo[2,3-c]pyrrol-1-yl]propan-1-one
• 别名: (3aS,6aS)-5-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-1-propionyloctahydropyrrolo[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): -0.9852568
• LogD (pH = 7.4): 0.6418132
• Log P: 0.98200136
• 摩尔折射率: 98.6386 cm^3
• 极化性: 37.280872 Å^3
• 极化表面积: 67.4 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: 5
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.94
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 5