5-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenol

• ChemBase编号: 774007
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: N1(C(=O)c2cc(c(cc2)OC)O)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1ccc(c(c1)O)OC
• InChI: InChI=1S/C20H31N3O4/c1-21-6-3-7-22(9-8-21)11-16-12-23(13-17(16)14-24)20(26)15-4-5-19(27-2)18(25)10-15/h4-5,10,16-17,24-25H,3,6-9,11-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: JPTXDFQFCPGEBA-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.706134
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.854739
• LogD (pH = 7.4): -2.291455
• Log P: -1.0017598
• 摩尔折射率: 106.1602 cm^3
• 极化性: 40.610214 Å^3
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.51
• LOG S: -2.83
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 5