[(3R,4R)-1-{[3-(cyclopentyloxy)phenyl]methyl}-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 731915
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCC1)Cc1cc(OC2CCCC2)ccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)Cc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C22H34N2O2/c25-17-20-16-24(15-19(20)14-23-10-3-4-11-23)13-18-6-5-9-22(12-18)26-21-7-1-2-8-21/h5-6,9,12,19-21,25H,1-4,7-8,10-11,13-17H2/t19-,20-/m1/s1
• InChIKey: ZIOITRRWNFYUEW-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-{[3-(cyclopentyloxy)phenyl]methyl}-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-{[3-(cyclopentyloxy)phenyl]methyl}-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[3-(cyclopentyloxy)benzyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7679057
• LogD (pH = 7.4): -0.36754856
• Log P: 2.5717165
• 摩尔折射率: 106.8889 cm^3
• 极化性: 41.964012 Å^3
• 极化表面积: 35.94 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: 1
• Log P: 2.82
• LOG S: -3.21
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7