(3S,4S)-4-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-ol

• ChemBase编号: 768924
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: n1c(onc1C)CC1CCN([C@@H]2[C@H](CN(C2)Cc2c(ccs2)C)O)CC1
• Canonical SMILES: Cc1noc(n1)CC1CCN(CC1)[C@H]1CN(C[C@@H]1O)Cc1sccc1C
• InChI: InChI=1S/C19H28N4O2S/c1-13-5-8-26-18(13)12-22-10-16(17(24)11-22)23-6-3-15(4-7-23)9-19-20-14(2)21-25-19/h5,8,15-17,24H,3-4,6-7,9-12H2,1-2H3/t16-,17-/m0/s1
• InChIKey: OZTJHOGTVHXPAK-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-piperidinyl}-1-[(3-methyl-2-thienyl)methyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.185014
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9220898
• LogD (pH = 7.4): 0.7565403
• Log P: 2.5228965
• 摩尔折射率: 104.2671 cm^3
• 极化性: 39.61942 Å^3
• 极化表面积: 65.63 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: 0.96
• LOG S: -1.76
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 5