[(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 672264
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C(=O)c2cc3c(nc2)CCCC3)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cnc2c(c1)CCCC2)C
• InChI: InChI=1S/C20H31N3O3/c1-22(7-8-26-2)11-17-12-23(13-18(17)14-24)20(25)16-9-15-5-3-4-6-19(15)21-10-16/h9-10,17-18,24H,3-8,11-14H2,1-2H3/t17-,18-/m1/s1
• InChIKey: HBGRDUVOFXTQSZ-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(5,6,7,8-tetrahydroquinolin-3-ylcarbonyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8239965
• LogD (pH = 7.4): -1.1602646
• Log P: 0.38700634
• 摩尔折射率: 102.7456 cm^3
• 极化性: 39.279346 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: -0.91
• LOG S: -2.37
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7