[(3R,4S)-4-(morpholin-4-ylmethyl)-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 667840
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCOCC1)Cc1nc2c(cc1)cccc2
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C20H27N3O2/c24-15-18-13-23(12-17(18)11-22-7-9-25-10-8-22)14-19-6-5-16-3-1-2-4-20(16)21-19/h1-6,17-18,24H,7-15H2/t17-,18-/m1/s1
• InChIKey: XQEFYNPHHOFKAK-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-4-(morpholin-4-ylmethyl)-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-4-(morpholin-4-ylmethyl)-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4S*)-4-(morpholin-4-ylmethyl)-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.418179
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5576065
• LogD (pH = 7.4): -0.20809123
• Log P: 0.9895145
• 摩尔折射率: 98.9451 cm^3
• 极化性: 40.12925 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.18
• LOG S: -0.84
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 5