1-{[3-(cyclopentyloxy)phenyl]methyl}-3-(hydroxymethyl)pyrrolidin-3-ol

• ChemBase编号: 859948
• 分子式: C17H25NO3
• 平均质量: 291.3853
• 单一同位素质量: 291.18344367
• SMILES: N1(CC(CC1)(O)CO)Cc1cc(OC2CCCC2)ccc1
• Canonical SMILES: OCC1(O)CCN(C1)Cc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C17H25NO3/c19-13-17(20)8-9-18(12-17)11-14-4-3-7-16(10-14)21-15-5-1-2-6-15/h3-4,7,10,15,19-20H,1-2,5-6,8-9,11-13H2
• InChIKey: ZQQTUPUJGFXMLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(cyclopentyloxy)phenyl]methyl}-3-(hydroxymethyl)pyrrolidin-3-ol
• IUPAC传统名: 1-{[3-(cyclopentyloxy)phenyl]methyl}-3-(hydroxymethyl)pyrrolidin-3-ol
• 别名: 1-[3-(cyclopentyloxy)benzyl]-3-(hydroxymethyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.54226
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1079652
• LogD (pH = 7.4): 0.6641539
• Log P: 1.6034397
• 摩尔折射率: 82.5179 cm^3
• 极化性: 32.56405 Å^3
• 极化表面积: 52.93 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: 2
• Log P: 1.56
• LOG S: -1.65
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 5