1-[(2S,4S)-4-amino-1-methylpyrrolidine-2-carbonyl]-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 567207
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: C(=O)([C@H]1N(C[C@H](C1)N)C)N1CCC(C#N)(CC1)c1ccccc1
• Canonical SMILES: N[C@H]1C[C@H](N(C1)C)C(=O)N1CCC(CC1)(C#N)c1ccccc1
• InChI: InChI=1S/C18H24N4O/c1-21-12-15(20)11-16(21)17(23)22-9-7-18(13-19,8-10-22)14-5-3-2-4-6-14/h2-6,15-16H,7-12,20H2,1H3/t15-,16-/m0/s1
• InChIKey: GVQQCXQLDFKTES-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,4S)-4-amino-1-methylpyrrolidine-2-carbonyl]-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-[(2S,4S)-4-amino-1-methylpyrrolidine-2-carbonyl]-4-phenylpiperidine-4-carbonitrile
• 别名: 1-{[(2S,4S)-4-amino-1-methylpyrrolidin-2-yl]carbonyl}-4-phenylpiperidine-4-carbonitrile

理论计算性质

JChem

• LogD (pH = 5.5): -2.795373
• LogD (pH = 7.4): -1.4593482
• Log P: 0.49261442
• 摩尔折射率: 89.9072 cm^3
• 极化性: 35.069817 Å^3
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 0.55
• LOG S: -2.21
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1