2-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]phenol

• ChemBase编号: 436083
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: N1(C(=O)c2c(O)cccc2)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)c1ccccc1O
• InChI: InChI=1S/C15H22N2O3/c1-16(2)7-11-8-17(9-12(11)10-18)15(20)13-5-3-4-6-14(13)19/h3-6,11-12,18-19H,7-10H2,1-2H3/t11-,12-/m1/s1
• InChIKey: ZTNZQMNHGLQNEG-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]phenol
• IUPAC传统名: 2-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]phenol
• 别名: 2-{[(3R*,4R*)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 8.137522
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5478857
• LogD (pH = 7.4): -1.0348461
• Log P: -0.44579235
• 摩尔折射率: 78.7815 cm^3
• 极化性: 29.923248 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.6
• LOG S: -1.45
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4