[(3R,4S)-1-[(6-chloroquinolin-2-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 843321
• 分子式: C20H26ClN3O2
• 平均质量: 375.89234
• 单一同位素质量: 375.17135477
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCOCC1)Cc1nc2c(cc(cc2)Cl)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1ccc2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C20H26ClN3O2/c21-18-2-4-20-15(9-18)1-3-19(22-20)13-24-11-16(17(12-24)14-25)10-23-5-7-26-8-6-23/h1-4,9,16-17,25H,5-8,10-14H2/t16-,17-/m1/s1
• InChIKey: NNQXNYPBJUKXAA-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-[(6-chloroquinolin-2-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-[(6-chloroquinolin-2-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4S*)-1-[(6-chloroquinolin-2-yl)methyl]-4-(morpholin-4-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): -1.8826357
• LogD (pH = 7.4): 0.4696712
• Log P: 1.5935593
• 摩尔折射率: 103.7499 cm^3
• 极化性: 41.964874 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: 0.83
• LOG S: -1.64
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 5