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

• ChemBase编号: 765486
• 分子式: C18H30N2O3S
• 平均质量: 354.5074
• 单一同位素质量: 354.19771383
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CCOC)C)cc(sc1)C(C)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1csc(c1)C(C)C)C
• InChI: InChI=1S/C18H30N2O3S/c1-13(2)17-7-14(12-24-17)18(22)20-9-15(16(10-20)11-21)8-19(3)5-6-23-4/h7,12-13,15-16,21H,5-6,8-11H2,1-4H3/t15-,16-/m1/s1
• InChIKey: BOEYJDZBFSKZSZ-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[5-(propan-2-yl)thiophene-3-carbonyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(5-isopropylthiophene-3-carbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-[(5-isopropyl-3-thienyl)carbonyl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl)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): -1.731827
• LogD (pH = 7.4): -0.11030414
• Log P: 1.4363991
• 摩尔折射率: 99.0018 cm^3
• 极化性: 37.812344 Å^3
• 极化表面积: 53.01 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: 0.03
• LOG S: -3.12
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8