N-[(3R,4S)-1-benzyl-4-cyclopropylpyrrolidin-3-yl]-4-cyanooxane-4-carboxamide

• ChemBase编号: 680271
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C1(C(=O)N[C@@H]2[C@@H](C3CC3)CN(C2)Cc2ccccc2)(C#N)CCOCC1
• Canonical SMILES: N#CC1(CCOCC1)C(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1ccccc1
• InChI: InChI=1S/C21H27N3O2/c22-15-21(8-10-26-11-9-21)20(25)23-19-14-24(13-18(19)17-6-7-17)12-16-4-2-1-3-5-16/h1-5,17-19H,6-14H2,(H,23,25)/t18-,19+/m1/s1
• InChIKey: HZAFVVIXXHITOY-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-benzyl-4-cyclopropylpyrrolidin-3-yl]-4-cyanooxane-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-benzyl-4-cyclopropylpyrrolidin-3-yl]-4-cyanooxane-4-carboxamide
• 别名: N-[(3R*,4S*)-1-benzyl-4-cyclopropyl-3-pyrrolidinyl]-4-cyanotetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 7.2415295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8570084
• LogD (pH = 7.4): 0.5882803
• Log P: 0.80937713
• 摩尔折射率: 100.2729 cm^3
• 极化性: 39.03192 Å^3
• 极化表面积: 65.36 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: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -3.08
• 极化表面积: 65.36 Å^2
• 可自由旋转的化学键: 5