[(2S,4R,5R)-4-[(benzylamino)methyl]-5-(4-chlorophenyl)-1-ethyl-2-methylpyrrolidin-2-yl]methanol

• ChemBase编号: 526780
• 分子式: C22H29ClN2O
• 平均质量: 372.93146
• 单一同位素质量: 372.19684124
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)CNCc1ccccc1)(CO)C)CC
• Canonical SMILES: CCN1[C@H]([C@H](C[C@@]1(C)CO)CNCc1ccccc1)c1ccc(cc1)Cl
• InChI: InChI=1S/C22H29ClN2O/c1-3-25-21(18-9-11-20(23)12-10-18)19(13-22(25,2)16-26)15-24-14-17-7-5-4-6-8-17/h4-12,19,21,24,26H,3,13-16H2,1-2H3/t19-,21+,22+/m1/s1
• InChIKey: AOOUYCCHJQSCNY-HJNYFJLDSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R,5R)-4-[(benzylamino)methyl]-5-(4-chlorophenyl)-1-ethyl-2-methylpyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R,5R)-4-[(benzylamino)methyl]-5-(4-chlorophenyl)-1-ethyl-2-methylpyrrolidin-2-yl]methanol
• 别名: [(2S*,4R*,5R*)-4-[(benzylamino)methyl]-5-(4-chlorophenyl)-1-ethyl-2-methyl-2-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 14.7774105
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.153706
• LogD (pH = 7.4): 1.0826402
• Log P: 4.011324
• 摩尔折射率: 109.3122 cm^3
• 极化性: 43.155495 Å^3
• 极化表面积: 35.5 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: 3
• 质子供体: 2
• Log P: 4.95
• LOG S: -3.59
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 6