(3S,4S)-1-[(2,5-dimethylphenyl)methyl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 536545
• 分子式: C17H26N2O
• 平均质量: 274.40114
• 单一同位素质量: 274.20451346
• SMILES: N1(C[C@@H]([C@H](C1)O)N1CCCC1)Cc1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)CN1C[C@@H]([C@H](C1)O)N1CCCC1)C
• InChI: InChI=1S/C17H26N2O/c1-13-5-6-14(2)15(9-13)10-18-11-16(17(20)12-18)19-7-3-4-8-19/h5-6,9,16-17,20H,3-4,7-8,10-12H2,1-2H3/t16-,17-/m0/s1
• InChIKey: LRVHMYWFVVYTMC-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(2,5-dimethylphenyl)methyl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(2,5-dimethylphenyl)methyl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• 别名: (3'S*,4'S*)-1'-(2,5-dimethylbenzyl)-1,3'-bipyrrolidin-4'-ol

理论计算性质

JChem

• Acid pKa: 14.185203
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0198808
• LogD (pH = 7.4): 0.45491073
• Log P: 2.6238346
• 摩尔折射率: 83.9069 cm^3
• 极化性: 32.66312 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.86
• LOG S: -1.78
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3