(2S,4R)-4-amino-1-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 376673
• 分子式: C17H27N3O2S
• 平均质量: 337.48018
• 单一同位素质量: 337.18239812
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)Cc1oc(cc1)SC1CCCCC1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(o1)SC1CCCCC1)N
• InChI: InChI=1S/C17H27N3O2S/c1-19-17(21)15-9-12(18)10-20(15)11-13-7-8-16(22-13)23-14-5-3-2-4-6-14/h7-8,12,14-15H,2-6,9-11,18H2,1H3,(H,19,21)/t12-,15+/m1/s1
• InChIKey: FPQUPJZVVLWLGL-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-1-{[5-(cyclohexylthio)-2-furyl]methyl}-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.866943
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4599487
• LogD (pH = 7.4): -0.3953898
• Log P: 1.542003
• 摩尔折射率: 93.1816 cm^3
• 极化性: 37.000496 Å^3
• 极化表面积: 71.5 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: 2
• Log P: 1.73
• LOG S: -3.14
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 5