[(3R,4R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 602525
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCC1)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C19H30N2O2/c1-15-9-16(5-6-19(15)23-2)10-21-12-17(18(13-21)14-22)11-20-7-3-4-8-20/h5-6,9,17-18,22H,3-4,7-8,10-14H2,1-2H3/t17-,18-/m1/s1
• InChIKey: QALPJBATSSYOFB-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(4-methoxy-3-methylbenzyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.418182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7247417
• LogD (pH = 7.4): -1.3011935
• Log P: 1.7304361
• 摩尔折射率: 95.5169 cm^3
• 极化性: 37.087437 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -2.04
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6