[(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 433266
• 分子式: C19H30N2O3S
• 平均质量: 366.5181
• 单一同位素质量: 366.19771383
• SMILES: N1(C(=O)c2sc3c(c2)CCCC3)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cc2c(s1)CCCC2)C
• InChI: InChI=1S/C19H30N2O3S/c1-20(7-8-24-2)10-15-11-21(12-16(15)13-22)19(23)18-9-14-5-3-4-6-17(14)25-18/h9,15-16,22H,3-8,10-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: DLPBWUAZPMKQJR-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(4,5,6,7-tetrahydro-1-benzothien-2-ylcarbonyl)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): -1.3921424
• LogD (pH = 7.4): 0.22938047
• Log P: 1.7760836
• 摩尔折射率: 102.1543 cm^3
• 极化性: 38.85131 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: 0.57
• LOG S: -2.36
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7