2-(5-{[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl}furan-2-yl)benzonitrile

• ChemBase编号: 396993
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(oc(cc1)CN1C[C@H]([C@H](C1)CO)CN1CCOCC1)c1c(C#N)cccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1ccc(o1)c1ccccc1C#N
• InChI: InChI=1S/C22H27N3O3/c23-11-17-3-1-2-4-21(17)22-6-5-20(28-22)15-25-13-18(19(14-25)16-26)12-24-7-9-27-10-8-24/h1-6,18-19,26H,7-10,12-16H2/t18-,19-/m1/s1
• InChIKey: JDBJJYURPWVRBN-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl}furan-2-yl)benzonitrile
• IUPAC传统名: 2-(5-{[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl}furan-2-yl)benzonitrile
• 别名: 2-(5-{[(3R*,4R*)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl}-2-furyl)benzonitrile

理论计算性质

JChem

• Acid pKa: 15.418179
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6615202
• LogD (pH = 7.4): -0.6421562
• Log P: 1.2339573
• 摩尔折射率: 108.6722 cm^3
• 极化性: 43.145348 Å^3
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.64
• LOG S: -1.78
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 6