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

• ChemBase编号: 786176
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCOC)C)Cc1c2c(ncc1)cccc2
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1ccnc2c1cccc2)C
• InChI: InChI=1S/C20H29N3O2/c1-22(9-10-25-2)11-17-13-23(14-18(17)15-24)12-16-7-8-21-20-6-4-3-5-19(16)20/h3-8,17-18,24H,9-15H2,1-2H3/t17-,18-/m1/s1
• InChIKey: WCHARPSKZJMILM-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.4248195
• LogD (pH = 7.4): -1.7900512
• Log P: 1.0795676
• 摩尔折射率: 101.4363 cm^3
• 极化性: 40.86633 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: 5
• 质子供体: 1
• Log P: -0.08
• LOG S: -0.63
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 8