[(2S,4R,5R)-5-(4-chlorophenyl)-1-ethyl-2-methyl-4-[({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)methyl]pyrrolidin-2-yl]methanol

• ChemBase编号: 782197
• 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)CNCc1c(nn(c1)CC=C)C)(CO)C)CC
• Canonical SMILES: C=CCn1nc(c(c1)CNC[C@H]1C[C@@](N([C@H]1c1ccc(cc1)Cl)CC)(C)CO)C
• InChI: InChI=1S/C23H33ClN4O/c1-5-11-27-15-20(17(3)26-27)14-25-13-19-12-23(4,16-29)28(6-2)22(19)18-7-9-21(24)10-8-18/h5,7-10,15,19,22,25,29H,1,6,11-14,16H2,2-4H3/t19-,22+,23+/m1/s1
• InChIKey: KNSAWVUPPYMXSV-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-[({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)methyl]pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R,5R)-5-(4-chlorophenyl)-1-ethyl-2-methyl-4-[({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amino)methyl]pyrrolidin-2-yl]methanol
• 别名: [(2S*,4R*,5R*)-4-({[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-5-(4-chlorophenyl)-1-ethyl-2-methyl-2-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 14.777402
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.767142
• LogD (pH = 7.4): 0.792995
• Log P: 3.301804
• 摩尔折射率: 131.9698 cm^3
• 极化性: 46.98979 Å^3
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.05
• LOG S: -4.26
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 8