(3S,4S)-1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-4-(propan-2-yloxy)pyrrolidin-3-ol

• ChemBase编号: 414132
• 分子式: C19H31NO3
• 平均质量: 321.45434
• 单一同位素质量: 321.23039386
• SMILES: N1(C[C@@H]([C@H](C1)O)OC(C)C)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)Cc1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C19H31NO3/c1-14(2)23-18-13-20(12-17(18)21)11-16-7-5-15(6-8-16)9-10-19(3,4)22/h5-8,14,17-18,21-22H,9-13H2,1-4H3/t17-,18-/m0/s1
• InChIKey: BLLXSMSYYLAOED-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-4-(propan-2-yloxy)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-4-isopropoxypyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[4-(3-hydroxy-3-methylbutyl)benzyl]-4-isopropoxy-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.779286
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.25410083
• LogD (pH = 7.4): 1.5076025
• Log P: 2.561989
• 摩尔折射率: 93.7042 cm^3
• 极化性: 36.91674 Å^3
• 极化表面积: 52.93 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: 1.74
• LOG S: -2.02
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 7