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

• ChemBase编号: 407576
• 分子式: C16H26N2O3S
• 平均质量: 326.45424
• 单一同位素质量: 326.1664137
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CCOC)C)cc(sc1)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1csc(c1)C)C
• InChI: InChI=1S/C16H26N2O3S/c1-12-6-13(11-22-12)16(20)18-8-14(15(9-18)10-19)7-17(2)4-5-21-3/h6,11,14-15,19H,4-5,7-10H2,1-3H3/t14-,15-/m1/s1
• InChIKey: HAOZKALSKNKRIW-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(5-methylthiophene-3-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(5-methylthiophene-3-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[(5-methyl-3-thienyl)carbonyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4634147
• LogD (pH = 7.4): -0.8418919
• Log P: 0.7048114
• 摩尔折射率: 90.0062 cm^3
• 极化性: 34.141968 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.85
• LOG S: -2.17
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7