1-(4-{[(3R,4S)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 864778
• 分子式: C19H31N3O2S
• 平均质量: 365.53334
• 单一同位素质量: 365.21369825
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C)Cc1cc(sc1)C(=O)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C19H31N3O2S/c1-15(24)19-8-16(14-25-19)9-22-11-17(18(12-22)13-23)10-21-5-3-4-20(2)6-7-21/h8,14,17-18,23H,3-7,9-13H2,1-2H3/t17-,18-/m1/s1
• InChIKey: XAMSFLJGDXYMLN-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(3R,4S)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[(3R,4S)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-[4-({(3R*,4S*)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl}methyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.795488
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.1949806
• LogD (pH = 7.4): -2.0108373
• Log P: 0.34649667
• 摩尔折射率: 104.6797 cm^3
• 极化性: 40.409775 Å^3
• 极化表面积: 47.02 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: -0.13
• LOG S: -0.75
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6