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

• ChemBase编号: 473938
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCOCC1)Cc1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)CN1C[C@H]([C@H](C1)CO)CN1CCOCC1
• InChI: InChI=1S/C18H25N3O2/c19-9-15-1-3-16(4-2-15)10-21-12-17(18(13-21)14-22)11-20-5-7-23-8-6-20/h1-4,17-18,22H,5-8,10-14H2/t17-,18-/m1/s1
• InChIKey: GAHYARJHOAWTLO-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -0.54
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: -0.25

JChem

• 摩尔折射率: 91.2676 cm^3
• 极化性: 35.31841 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.4181795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2930837
• LogD (pH = 7.4): -1.0499297
• Log P: 0.6064842