[(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 438593
• 分子式: C16H28N2O2S
• 平均质量: 312.47072
• 单一同位素质量: 312.18714915
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCOC)C)Cc1sc(cc1)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1ccc(s1)C)C
• InChI: InChI=1S/C16H28N2O2S/c1-13-4-5-16(21-13)11-18-9-14(15(10-18)12-19)8-17(2)6-7-20-3/h4-5,14-15,19H,6-12H2,1-3H3/t14-,15-/m1/s1
• InChIKey: WANFUFSOTMHNPQ-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[(5-methyl-2-thienyl)methyl]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): -3.8573282
• LogD (pH = 7.4): -1.2440656
• Log P: 1.4806551
• 摩尔折射率: 89.4612 cm^3
• 极化性: 34.6315 Å^3
• 极化表面积: 35.94 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: 0.19
• LOG S: -0.63
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8