[(3R,4R)-1-[(5-cyclohexylthiophen-2-yl)methyl]-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 513289
• 分子式: C19H32N2OS
• 平均质量: 336.53518
• 单一同位素质量: 336.22353465
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(C)C)Cc1sc(cc1)C1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)Cc1ccc(s1)C1CCCCC1
• InChI: InChI=1S/C19H32N2OS/c1-20(2)10-16-11-21(12-17(16)14-22)13-18-8-9-19(23-18)15-6-4-3-5-7-15/h8-9,15-17,22H,3-7,10-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: IKKJRWPFQUBZTL-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(5-cyclohexylthiophen-2-yl)methyl]-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(5-cyclohexylthiophen-2-yl)methyl]-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-[(5-cyclohexyl-2-thienyl)methyl]-4-[(dimethylamino)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2866735
• LogD (pH = 7.4): 0.3295698
• Log P: 3.1291986
• 摩尔折射率: 99.4141 cm^3
• 极化性: 38.73677 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 3.08
• LOG S: -3.28
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6