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

• ChemBase编号: 420785
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C(=O)c2c(cc(cc2)C)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(cc1O)C
• InChI: InChI=1S/C20H31N3O3/c1-15-4-5-18(19(25)10-15)20(26)23-12-16(17(13-23)14-24)11-22-7-3-6-21(2)8-9-22/h4-5,10,16-17,24-25H,3,6-9,11-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: KIIYDJDOKWYWKO-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.223309
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.46201
• LogD (pH = 7.4): -0.80227673
• Log P: -0.07694683
• 摩尔折射率: 104.7382 cm^3
• 极化性: 39.846172 Å^3
• 极化表面积: 67.25 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: 5
• 质子供体: 2
• Log P: -0.02
• LOG S: -2.55
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 4