(3S,4R)-1-[1-(carbamoylmethyl)piperidine-4-carbonyl]-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 672563
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: N1(C[C@H]([C@@H](C1)c1ccccc1)C(=O)O)C(=O)C1CCN(CC(=O)N)CC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C19H25N3O4/c20-17(23)12-21-8-6-14(7-9-21)18(24)22-10-15(16(11-22)19(25)26)13-4-2-1-3-5-13/h1-5,14-16H,6-12H2,(H2,20,23)(H,25,26)/t15-,16+/m0/s1
• InChIKey: NXTWLOKBTZVSIJ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[1-(carbamoylmethyl)piperidine-4-carbonyl]-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[1-(carbamoylmethyl)piperidine-4-carbonyl]-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-{[1-(2-amino-2-oxoethyl)-4-piperidinyl]carbonyl}-4-phenyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1036224
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7481065
• LogD (pH = 7.4): -3.0531504
• Log P: -2.7527819
• 摩尔折射率: 96.0859 cm^3
• 极化性: 37.299896 Å^3
• 极化表面积: 103.94 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: 0.5
• LOG S: -2.25
• 极化表面积: 103.94 Å^2
• 可自由旋转的化学键: 5