5-{[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl}-2-methoxyphenol

• ChemBase编号: 686966
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCC1)Cc1cc(c(cc1)OC)O
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)Cc1ccc(c(c1)O)OC
• InChI: InChI=1S/C18H28N2O3/c1-23-18-5-4-14(8-17(18)22)9-20-11-15(16(12-20)13-21)10-19-6-2-3-7-19/h4-5,8,15-16,21-22H,2-3,6-7,9-13H2,1H3/t15-,16-/m1/s1
• InChIKey: SMNKXAQNYWENDZ-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl}-2-methoxyphenol
• IUPAC传统名: 5-{[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl}-2-methoxyphenol
• 别名: 5-{[(3R*,4R*)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl}-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.6406145
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9321709
• LogD (pH = 7.4): -1.8038002
• Log P: 0.20909314
• 摩尔折射率: 92.4566 cm^3
• 极化性: 35.918865 Å^3
• 极化表面积: 56.17 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: 5
• 质子供体: 2
• Log P: 0.38
• LOG S: -0.85
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6