1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethan-1-one

• ChemBase编号: 468700
• 分子式: C17H27N3O3S2
• 平均质量: 385.54458
• 单一同位素质量: 385.14938374
• SMILES: N1(C(=O)CSc2nc(cs2)C)C[C@H]([C@H](C1)CO)CN1CCC(CC1)O
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)C(=O)CSc1scc(n1)C
• InChI: InChI=1S/C17H27N3O3S2/c1-12-10-24-17(18-12)25-11-16(23)20-7-13(14(8-20)9-21)6-19-4-2-15(22)3-5-19/h10,13-15,21-22H,2-9,11H2,1H3/t13-,14-/m1/s1
• InChIKey: RKYJNLAJHWOIOS-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
• 别名: 1-[((3R*,4R*)-4-(hydroxymethyl)-1-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}pyrrolidin-3-yl)methyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.981101
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8491933
• LogD (pH = 7.4): -2.1836169
• Log P: -0.7447597
• 摩尔折射率: 101.533 cm^3
• 极化性: 39.45188 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.27
• LOG S: -3.55
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 6