[(3R,4R)-1-(5-chloronaphthalene-1-carbonyl)-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 618531
• 分子式: C19H23ClN2O2
• 平均质量: 346.85112
• 单一同位素质量: 346.14480567
• SMILES: N1(C(=O)c2c3c(c(Cl)ccc3)ccc2)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)c1cccc2c1cccc2Cl
• InChI: InChI=1S/C19H23ClN2O2/c1-21(2)9-13-10-22(11-14(13)12-23)19(24)17-7-3-6-16-15(17)5-4-8-18(16)20/h3-8,13-14,23H,9-12H2,1-2H3/t13-,14-/m1/s1
• InChIKey: NUOPCFKCXANGDO-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(5-chloronaphthalene-1-carbonyl)-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(5-chloronaphthalene-1-carbonyl)-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-(5-chloro-1-naphthoyl)-4-[(dimethylamino)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3744375
• LogD (pH = 7.4): 0.10830156
• Log P: 1.9190055
• 摩尔折射率: 98.0556 cm^3
• 极化性: 38.687523 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.77
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4