(3S,4S)-1-{[4-(cyclopentyloxy)phenyl]methyl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 717526
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: [C@H]1([C@H](CN(C1)Cc1ccc(OC2CCCC2)cc1)O)N1CCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCC1)Cc1ccc(cc1)OC1CCCC1
• InChI: InChI=1S/C20H30N2O2/c23-20-15-21(14-19(20)22-11-3-4-12-22)13-16-7-9-18(10-8-16)24-17-5-1-2-6-17/h7-10,17,19-20,23H,1-6,11-15H2/t19-,20-/m0/s1
• InChIKey: GDRLBYCENYVTKL-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[4-(cyclopentyloxy)phenyl]methyl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{[4-(cyclopentyloxy)phenyl]methyl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• 别名: (3'S*,4'S*)-1'-[4-(cyclopentyloxy)benzyl]-1,3'-bipyrrolidin-4'-ol

理论计算性质

JChem

• Acid pKa: 14.185088
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6432437
• LogD (pH = 7.4): 0.81027514
• Log P: 2.7940223
• 摩尔折射率: 96.7009 cm^3
• 极化性: 38.27541 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -2.61
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5