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

• ChemBase编号: 534670
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)c2nc3c(cc2)cccc3)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C20H27N3O3/c1-22(9-10-26-2)11-16-12-23(13-17(16)14-24)20(25)19-8-7-15-5-3-4-6-18(15)21-19/h3-8,16-17,24H,9-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: KUXVHLUVGTYNLH-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3462164
• LogD (pH = 7.4): -0.7246895
• Log P: 0.8220136
• 摩尔折射率: 101.3934 cm^3
• 极化性: 40.307026 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: -1.15
• LOG S: -2.13
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7