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

• ChemBase编号: 567616
• 分子式: C16H25N3O3S2
• 平均质量: 371.518
• 单一同位素质量: 371.13373368
• SMILES: N1(C(=O)CSc2nc(cs2)C)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)CSc1scc(n1)C
• InChI: InChI=1S/C16H25N3O3S2/c1-12-10-23-16(17-12)24-11-15(21)19-7-13(14(8-19)9-20)6-18-2-4-22-5-3-18/h10,13-14,20H,2-9,11H2,1H3/t13-,14-/m1/s1
• InChIKey: OKTAXMXPQQUYPE-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
• 别名: [(3R*,4R*)-1-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417139
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9345356
• LogD (pH = 7.4): -0.4748822
• Log P: -0.28131974
• 摩尔折射率: 96.8832 cm^3
• 极化性: 37.689915 Å^3
• 极化表面积: 65.9 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: 1
• Log P: 0.46
• LOG S: -2.3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6