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

• ChemBase编号: 629406
• 分子式: C20H28N2O3S
• 平均质量: 376.51292
• 单一同位素质量: 376.18206377
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CCOC)C)sc2c(c1C)cccc2
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1sc2c(c1C)cccc2)C
• InChI: InChI=1S/C20H28N2O3S/c1-14-17-6-4-5-7-18(17)26-19(14)20(24)22-11-15(16(12-22)13-23)10-21(2)8-9-25-3/h4-7,15-16,23H,8-13H2,1-3H3/t15-,16-/m1/s1
• InChIKey: HGXCLYXRMRATGQ-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3678317
• LogD (pH = 7.4): 0.25369108
• Log P: 1.8003942
• 摩尔折射率: 106.0095 cm^3
• 极化性: 41.62458 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: 1.12
• LOG S: -2.9
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7