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

• ChemBase编号: 318884
• 分子式: C16H29N3OS
• 平均质量: 311.48596
• 单一同位素质量: 311.20313356
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCN(C)C)C)Cc1sccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)Cc1cccs1
• InChI: InChI=1S/C16H29N3OS/c1-17(2)6-7-18(3)9-14-10-19(11-15(14)13-20)12-16-5-4-8-21-16/h4-5,8,14-15,20H,6-7,9-13H2,1-3H3/t14-,15-/m1/s1
• InChIKey: QCGCUKZKIPRIFX-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-1-(2-thienylmethyl)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): -5.683803
• LogD (pH = 7.4): -2.9117837
• Log P: 0.90041435
• 摩尔折射率: 91.3805 cm^3
• 极化性: 35.546013 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.79
• LOG S: -1.14
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 8