2-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carbonyl]-6-methylphenol

• ChemBase编号: 817515
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C(=O)c2c(c(ccc2)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)c1cccc(c1O)C
• InChI: InChI=1S/C20H31N3O3/c1-15-5-3-6-18(19(15)25)20(26)23-12-16(17(13-23)14-24)11-22-8-4-7-21(2)9-10-22/h3,5-6,16-17,24-25H,4,7-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: FZJBYYZJGWUPSO-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]-6-methylphenol
• IUPAC传统名: 2-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carbonyl]-6-methylphenol
• 别名: 2-({(3R*,4R*)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl}carbonyl)-6-methylphenol

理论计算性质

JChem

• Acid pKa: 8.476147
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.494995
• LogD (pH = 7.4): -0.8750738
• Log P: 0.03695369
• 摩尔折射率: 104.7382 cm^3
• 极化性: 39.847046 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