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

• ChemBase编号: 494304
• 分子式: C16H26N2OS
• 平均质量: 294.45544
• 单一同位素质量: 294.17658446
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCC1)Cc1sc(cc1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)Cc1ccc(s1)C
• InChI: InChI=1S/C16H26N2OS/c1-13-4-5-16(20-13)11-18-9-14(15(10-18)12-19)8-17-6-2-3-7-17/h4-5,14-15,19H,2-3,6-12H2,1H3/t14-,15-/m1/s1
• InChIKey: JKUSATRSWXUKJB-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(5-methylthiophen-2-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(5-methylthiophen-2-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(5-methyl-2-thienyl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.7901995
• LogD (pH = 7.4): -1.2904048
• Log P: 1.933428
• 摩尔折射率: 85.9587 cm^3
• 极化性: 33.20878 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.55
• LOG S: -1.66
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5