[(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[4-methyl-7-(methylsulfanyl)quinolin-2-yl]pyrrolidin-3-yl]methanol

• ChemBase编号: 362998
• 分子式: C21H31N3O2S
• 平均质量: 389.55474
• 单一同位素质量: 389.21369825
• SMILES: N1(c2nc3c(c(c2)C)ccc(c3)SC)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)c1cc(C)c2c(n1)cc(cc2)SC)C
• InChI: InChI=1S/C21H31N3O2S/c1-15-9-21(22-20-10-18(27-4)5-6-19(15)20)24-12-16(17(13-24)14-25)11-23(2)7-8-26-3/h5-6,9-10,16-17,25H,7-8,11-14H2,1-4H3/t16-,17-/m1/s1
• InChIKey: HJHKQUUVHQZXGP-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[4-methyl-7-(methylsulfanyl)quinolin-2-yl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[4-methyl-7-(methylsulfanyl)quinolin-2-yl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[4-methyl-7-(methylthio)quinolin-2-yl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417404
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.994297
• LogD (pH = 7.4): 1.3124534
• Log P: 2.9823108
• 摩尔折射率: 115.4358 cm^3
• 极化性: 45.26465 Å^3
• 极化表面积: 48.83 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: 0.13
• LOG S: -1.14
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 8