2-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidine-1-carbonyl]benzonitrile

• ChemBase编号: 440480
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: N1(C(=O)c2c(C#N)cccc2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1ccccc1C#N
• InChI: InChI=1S/C18H23N3O3/c19-9-14-3-1-2-4-17(14)18(23)21-11-15(16(12-21)13-22)10-20-5-7-24-8-6-20/h1-4,15-16,22H,5-8,10-13H2/t15-,16-/m1/s1
• InChIKey: UQDUMKNVUMURFE-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidine-1-carbonyl]benzonitrile
• IUPAC传统名: 2-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidine-1-carbonyl]benzonitrile
• 别名: 2-{[(3R*,4R*)-3-(hydroxymethyl)-4-(4-morpholinylmethyl)-1-pyrrolidinyl]carbonyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6346067
• LogD (pH = 7.4): -0.21064417
• Log P: -0.03692015
• 摩尔折射率: 91.5967 cm^3
• 极化性: 34.80478 Å^3
• 极化表面积: 76.8 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: 1
• Log P: -1.79
• LOG S: -1.65
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4