(3R,4S)-4-cyclopropyl-1-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrrolidin-3-amine

• ChemBase编号: 825637
• 分子式: C12H20N4OS
• 平均质量: 268.3784
• 单一同位素质量: 268.13578228
• SMILES: n1c(onc1CSC)CN1C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: CSCc1noc(n1)CN1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C12H20N4OS/c1-18-7-11-14-12(17-15-11)6-16-4-9(8-2-3-8)10(13)5-16/h8-10H,2-7,13H2,1H3/t9-,10+/m1/s1
• InChIKey: OBBGTECWWCIOHC-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4017973
• LogD (pH = 7.4): -1.331263
• Log P: 0.8562374
• 摩尔折射率: 73.9286 cm^3
• 极化性: 28.518133 Å^3
• 极化表面积: 68.18 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: 1
• Log P: 0.91
• LOG S: -0.93
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 5