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

• ChemBase编号: 723081
• 分子式: C17H28N2O3S
• 平均质量: 340.48082
• 单一同位素质量: 340.18206377
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CCOC)C)cc(sc1)CC
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1csc(c1)CC)C
• InChI: InChI=1S/C17H28N2O3S/c1-4-16-7-13(12-23-16)17(21)19-9-14(15(10-19)11-20)8-18(2)5-6-22-3/h7,12,14-15,20H,4-6,8-11H2,1-3H3/t14-,15-/m1/s1
• InChIKey: CRPBKOYAEUFNTK-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.018846
• LogD (pH = 7.4): -0.39732322
• Log P: 1.1493801
• 摩尔折射率: 94.5302 cm^3
• 极化性: 35.976643 Å^3
• 极化表面积: 53.01 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1
• Log P: -0.32
• LOG S: -2.72
• 极化表面积: 53.01 Å^2