[(3R,4R)-1-{[3-methoxy-4-(propan-2-yloxy)phenyl]methyl}-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 535982
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCC1)Cc1cc(c(OC(C)C)cc1)OC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)Cc1ccc(c(c1)OC)OC(C)C
• InChI: InChI=1S/C21H34N2O3/c1-16(2)26-20-7-6-17(10-21(20)25-3)11-23-13-18(19(14-23)15-24)12-22-8-4-5-9-22/h6-7,10,16,18-19,24H,4-5,8-9,11-15H2,1-3H3/t18-,19-/m1/s1
• InChIKey: UNNRKNFVYCPTGA-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-{[3-methoxy-4-(propan-2-yloxy)phenyl]methyl}-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(4-isopropoxy-3-methoxyphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(4-isopropoxy-3-methoxybenzyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2380362
• LogD (pH = 7.4): -0.9830598
• Log P: 1.8327264
• 摩尔折射率: 106.1063 cm^3
• 极化性: 41.517635 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.02
• LOG S: -2.56
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8