1-[(3S,4S)-3-hydroxy-4-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pyrrolidin-1-yl]-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 608675
• 分子式: C17H28N4O3S
• 平均质量: 368.49422
• 单一同位素质量: 368.18821178
• SMILES: n1c(noc1C1CCN([C@H]2CN(C(=O)CSC)C[C@@H]2O)CC1)C(C)C
• Canonical SMILES: CSCC(=O)N1C[C@@H]([C@H](C1)N1CCC(CC1)c1onc(n1)C(C)C)O
• InChI: InChI=1S/C17H28N4O3S/c1-11(2)16-18-17(24-19-16)12-4-6-20(7-5-12)13-8-21(9-14(13)22)15(23)10-25-3/h11-14,22H,4-10H2,1-3H3/t13-,14-/m0/s1
• InChIKey: DTMQBIXFWGNBFY-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-3-hydroxy-4-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pyrrolidin-1-yl]-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[(3S,4S)-3-hydroxy-4-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrrolidin-1-yl]-2-(methylsulfanyl)ethanone
• 别名: (3S*,4S*)-4-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-piperidinyl]-1-[(methylthio)acetyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.165741
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3433486
• LogD (pH = 7.4): 1.0749607
• Log P: 1.245076
• 摩尔折射率: 99.1011 cm^3
• 极化性: 37.917187 Å^3
• 极化表面积: 82.7 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: 0.23
• LOG S: -3.39
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5