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

• ChemBase编号: 408206
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: N1(C(=O)c2c(c(OC)ccc2)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)OC
• InChI: InChI=1S/C20H31N3O4/c1-21-7-4-8-22(10-9-21)11-15-12-23(13-16(15)14-24)20(26)17-5-3-6-18(27-2)19(17)25/h3,5-6,15-16,24-25H,4,7-14H2,1-2H3/t15-,16-/m1/s1
• InChIKey: SQQYFSBWZQNOEZ-HZPDHXFCSA-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-methoxyphenol
• IUPAC传统名: 2-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carbonyl]-6-methoxyphenol
• 别名: 2-({(3R*,4R*)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl}carbonyl)-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.620836
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.1702836
• LogD (pH = 7.4): -1.5548944
• Log P: -0.5384706
• 摩尔折射率: 106.1602 cm^3
• 极化性: 40.61282 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: -0.12
• LOG S: -3.16
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 5