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

• ChemBase编号: 462724
• 分子式: C23H33ClN4O
• 平均质量: 416.98732
• 单一同位素质量: 416.23428938
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)CNCc1nc(c(nc1C)C)C)(CO)C)CC
• Canonical SMILES: CCN1[C@H]([C@H](C[C@@]1(C)CO)CNCc1nc(C)c(nc1C)C)c1ccc(cc1)Cl
• InChI: InChI=1S/C23H33ClN4O/c1-6-28-22(18-7-9-20(24)10-8-18)19(11-23(28,5)14-29)12-25-13-21-17(4)26-15(2)16(3)27-21/h7-10,19,22,25,29H,6,11-14H2,1-5H3/t19-,22+,23+/m1/s1
• InChIKey: VGKYXCOWHOXIBN-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-({[(trimethylpyrazin-2-yl)methyl]amino}methyl)pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R,5R)-5-(4-chlorophenyl)-1-ethyl-2-methyl-4-({[(trimethylpyrazin-2-yl)methyl]amino}methyl)pyrrolidin-2-yl]methanol
• 别名: [(2S*,4R*,5R*)-5-(4-chlorophenyl)-1-ethyl-2-methyl-4-({[(3,5,6-trimethyl-2-pyrazinyl)methyl]amino}methyl)-2-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 14.7774
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6468945
• LogD (pH = 7.4): 0.12678827
• Log P: 2.0515616
• 摩尔折射率: 118.2507 cm^3
• 极化性: 46.639496 Å^3
• 极化表面积: 61.28 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: 5
• 质子供体: 2
• Log P: 3.89
• LOG S: -4.11
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 6