N-[(3R,4S)-1-(carbamoylmethyl)-4-phenylpyrrolidin-3-yl]-4-cyanooxane-4-carboxamide

• ChemBase编号: 659443
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C1(C(=O)N[C@@H]2[C@H](CN(C2)CC(=O)N)c2ccccc2)(C#N)CCOCC1
• Canonical SMILES: N#CC1(CCOCC1)C(=O)N[C@H]1CN(C[C@@H]1c1ccccc1)CC(=O)N
• InChI: InChI=1S/C19H24N4O3/c20-13-19(6-8-26-9-7-19)18(25)22-16-11-23(12-17(21)24)10-15(16)14-4-2-1-3-5-14/h1-5,15-16H,6-12H2,(H2,21,24)(H,22,25)/t15-,16+/m1/s1
• InChIKey: IHTISYYBBQHCFH-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(carbamoylmethyl)-4-phenylpyrrolidin-3-yl]-4-cyanooxane-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-(carbamoylmethyl)-4-phenylpyrrolidin-3-yl]-4-cyanooxane-4-carboxamide
• 别名: N-[(3R*,4S*)-1-(2-amino-2-oxoethyl)-4-phenyl-3-pyrrolidinyl]-4-cyanotetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.882391
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2745801
• LogD (pH = 7.4): -0.45076346
• Log P: -0.3289361
• 摩尔折射率: 96.3147 cm^3
• 极化性: 37.312126 Å^3
• 极化表面积: 108.45 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: 5
• 质子供体: 2
• Log P: -0.23
• LOG S: -3.18
• 极化表面积: 108.45 Å^2
• 可自由旋转的化学键: 5