[(3R,4R)-1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 752966
• 分子式: C19H32N4O2S
• 平均质量: 380.54798
• 单一同位素质量: 380.22459728
• SMILES: c1(ncc(s1)CN1C[C@H]([C@H](C1)CO)CN1CCCCC1)N1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C19H32N4O2S/c24-15-17-13-22(12-16(17)11-21-4-2-1-3-5-21)14-18-10-20-19(26-18)23-6-8-25-9-7-23/h10,16-17,24H,1-9,11-15H2/t16-,17-/m1/s1
• InChIKey: DFXLWIONCYIZKL-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.7882688
• LogD (pH = 7.4): -1.4313234
• Log P: 1.1842802
• 摩尔折射率: 106.5824 cm^3
• 极化性: 40.892715 Å^3
• 极化表面积: 52.07 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: -0.49
• LOG S: -0.55
• 极化表面积: 52.07 Å^2
• 可自由旋转的化学键: 6