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

• ChemBase编号: 578483
• 分子式: C19H32N2O2S
• 平均质量: 352.53458
• 单一同位素质量: 352.21844927
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCOCC1)Cc1sc(cc1)CC(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1ccc(s1)CC(C)C
• InChI: InChI=1S/C19H32N2O2S/c1-15(2)9-18-3-4-19(24-18)13-21-11-16(17(12-21)14-22)10-20-5-7-23-8-6-20/h3-4,15-17,22H,5-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: ALXMVWHYRNVTBG-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.578735
• LogD (pH = 7.4): 0.319319
• Log P: 2.4852867
• 摩尔折射率: 101.1658 cm^3
• 极化性: 39.426407 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -2.36
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7