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

• ChemBase编号: 653184
• 分子式: C18H29N3O3S2
• 平均质量: 399.57116
• 单一同位素质量: 399.1650338
• SMILES: N1(C(=O)CSc2nc(cs2)C)C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)C(=O)CSc1scc(n1)C
• InChI: InChI=1S/C18H29N3O3S2/c1-13-11-25-18(19-13)26-12-17(24)21-7-15(16(8-21)10-23)6-20-4-2-14(9-22)3-5-20/h11,14-16,22-23H,2-10,12H2,1H3/t15-,16-/m1/s1
• InChIKey: JXXYWJDPFXEMII-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-{[4-(hydroxymethyl)piperidin-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-(hydroxymethyl)piperidin-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-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.140414
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5284529
• LogD (pH = 7.4): -1.9800137
• Log P: -0.28415895
• 摩尔折射率: 106.351 cm^3
• 极化性: 41.284767 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.92
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 7