[(2S,4R,5R)-5-(4-chlorophenyl)-1-ethyl-4-{[(1-ethylpiperidin-4-yl)amino]methyl}-2-methylpyrrolidin-2-yl]methanol

• ChemBase编号: 768811
• 分子式: C22H36ClN3O
• 平均质量: 393.99374
• 单一同位素质量: 393.25469047
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)CNC1CCN(CC1)CC)(CO)C)CC
• Canonical SMILES: CCN1[C@H]([C@H](C[C@@]1(C)CO)CNC1CCN(CC1)CC)c1ccc(cc1)Cl
• InChI: InChI=1S/C22H36ClN3O/c1-4-25-12-10-20(11-13-25)24-15-18-14-22(3,16-27)26(5-2)21(18)17-6-8-19(23)9-7-17/h6-9,18,20-21,24,27H,4-5,10-16H2,1-3H3/t18-,21+,22+/m1/s1
• InChIKey: DAWUHHLWBIAURV-COPCDDAFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.777434
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.668854
• LogD (pH = 7.4): -1.2512045
• Log P: 2.670465
• 摩尔折射率: 114.8993 cm^3
• 极化性: 45.399403 Å^3
• 极化表面积: 38.74 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: 4
• 质子供体: 2
• Log P: 3.09
• LOG S: -2.09
• 极化表面积: 38.74 Å^2
• 可自由旋转的化学键: 5