[(3R,4R)-1-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 501942
• 分子式: C19H33N3OS
• 平均质量: 351.54982
• 单一同位素质量: 351.23443369
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCCC1)Cc1scc(c1)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)Cc1scc(c1)CN(C)C
• InChI: InChI=1S/C19H33N3OS/c1-20(2)9-16-8-19(24-15-16)13-22-11-17(18(12-22)14-23)10-21-6-4-3-5-7-21/h8,15,17-18,23H,3-7,9-14H2,1-2H3/t17-,18-/m1/s1
• InChIKey: QFMRWXSPVUAXLL-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -6.145934
• LogD (pH = 7.4): -1.9911615
• Log P: 1.6735327
• 摩尔折射率: 104.0461 cm^3
• 极化性: 40.34037 Å^3
• 极化表面积: 29.95 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: 1.41
• LOG S: -1.96
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 7