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

• ChemBase编号: 596481
• 分子式: C23H38ClN3O
• 平均质量: 408.02032
• 单一同位素质量: 407.27034053
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)CNC1CCN(CC1)C(C)C)(CO)C)CC
• Canonical SMILES: CCN1[C@H]([C@H](C[C@@]1(C)CO)CNC1CCN(CC1)C(C)C)c1ccc(cc1)Cl
• InChI: InChI=1S/C23H38ClN3O/c1-5-27-22(18-6-8-20(24)9-7-18)19(14-23(27,4)16-28)15-25-21-10-12-26(13-11-21)17(2)3/h6-9,17,19,21-22,25,28H,5,10-16H2,1-4H3/t19-,22+,23+/m1/s1
• InChIKey: ZPLXTCVQMDNBPM-OIBXWCBGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.777436
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.491424
• LogD (pH = 7.4): -1.066755
• Log P: 3.0870402
• 摩尔折射率: 119.3181 cm^3
• 极化性: 47.24339 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: 3.71
• LOG S: -2.43
• 极化表面积: 38.74 Å^2
• 可自由旋转的化学键: 5