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

• ChemBase编号: 600799
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: [C@H]1([C@H](CN(C1)Cc1cc(OC2CCCC2)ccc1)O)N1CCOCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)Cc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C20H30N2O3/c23-20-15-21(14-19(20)22-8-10-24-11-9-22)13-16-4-3-7-18(12-16)25-17-5-1-2-6-17/h3-4,7,12,17,19-20,23H,1-2,5-6,8-11,13-15H2/t19-,20-/m0/s1
• InChIKey: SWNDOGAYTYPCHO-PMACEKPBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.184692
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.56016856
• LogD (pH = 7.4): 1.215534
• Log P: 2.1697245
• 摩尔折射率: 98.2344 cm^3
• 极化性: 38.960285 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 3.01
• LOG S: -1.51
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 5