3-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carbonyl]-2-methylphenol

• ChemBase编号: 717995
• 分子式: C18H28N2O4
• 平均质量: 336.42592
• 单一同位素质量: 336.20490739
• SMILES: N1(C(=O)c2c(c(O)ccc2)C)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cccc(c1C)O)C
• InChI: InChI=1S/C18H28N2O4/c1-13-16(5-4-6-17(13)22)18(23)20-10-14(15(11-20)12-21)9-19(2)7-8-24-3/h4-6,14-15,21-22H,7-12H2,1-3H3/t14-,15-/m1/s1
• InChIKey: IGLRDPYFYIOEJQ-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.441368
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.675914
• LogD (pH = 7.4): -1.0566356
• Log P: 0.04155084
• 摩尔折射率: 94.8662 cm^3
• 极化性: 36.069942 Å^3
• 极化表面积: 73.24 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: 5
• 质子供体: 2
• Log P: -1.32
• LOG S: -1.26
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 7