[(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-{6-methyl-2H-[1,3]dioxolo[4,5-g]quinolin-8-yl}pyrrolidin-3-yl]methanol

• ChemBase编号: 392672
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: N1(c2c3c(nc(c2)C)cc2c(c3)OCO2)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)c1cc(C)nc2c1cc1OCOc1c2)C
• InChI: InChI=1S/C21H29N3O4/c1-14-6-19(17-7-20-21(28-13-27-20)8-18(17)22-14)24-10-15(16(11-24)12-25)9-23(2)4-5-26-3/h6-8,15-16,25H,4-5,9-13H2,1-3H3/t15-,16-/m1/s1
• InChIKey: OLENMDQOJGDGHE-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-{6-methyl-2H-[1,3]dioxolo[4,5-g]quinolin-8-yl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-{6-methyl-2H-[1,3]dioxolo[4,5-g]quinolin-8-yl}pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(6-methyl[1,3]dioxolo[4,5-g]quinolin-8-yl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417478
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.010104
• LogD (pH = 7.4): -1.8815612
• Log P: 1.0008184
• 摩尔折射率: 107.6806 cm^3
• 极化性: 42.820843 Å^3
• 极化表面积: 67.29 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: 6
• 质子供体: 1
• Log P: 0.92
• LOG S: -1.8
• 极化表面积: 67.29 Å^2
• 可自由旋转的化学键: 7