1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-1,4-diazepan-6-ol

• ChemBase编号: 559461
• 分子式: C15H25N3OS
• 平均质量: 295.4435
• 单一同位素质量: 295.17183344
• SMILES: c1(cc(sc1)CN1CC(O)CNCC1)CN1CCCC1
• Canonical SMILES: OC1CNCCN(C1)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C15H25N3OS/c19-14-8-16-3-6-18(10-14)11-15-7-13(12-20-15)9-17-4-1-2-5-17/h7,12,14,16,19H,1-6,8-11H2
• InChIKey: LECIHCOAKSZWCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-1,4-diazepan-6-ol
• IUPAC传统名: 1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-1,4-diazepan-6-ol
• 别名: 1-{[4-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.524634
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.8811545
• LogD (pH = 7.4): -2.4371126
• Log P: 1.0084549
• 摩尔折射率: 84.2922 cm^3
• 极化性: 32.970997 Å^3
• 极化表面积: 38.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.42
• LOG S: -0.71
• 极化表面积: 38.74 Å^2
• 可自由旋转的化学键: 4