(3S,4R)-4-(3-methoxyphenyl)-1-[2-(piperidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 507187
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CN1CCCCC1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CN1CCCCC1
• InChI: InChI=1S/C19H26N2O4/c1-25-15-7-5-6-14(10-15)16-11-21(12-17(16)19(23)24)18(22)13-20-8-3-2-4-9-20/h5-7,10,16-17H,2-4,8-9,11-13H2,1H3,(H,23,24)/t16-,17+/m0/s1
• InChIKey: SMCXBDSQPGMUSA-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-methoxyphenyl)-1-[2-(piperidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(3-methoxyphenyl)-1-[2-(piperidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-methoxyphenyl)-1-(piperidin-1-ylacetyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9642868
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4307173
• LogD (pH = 7.4): -1.5226336
• Log P: -1.4269187
• 摩尔折射率: 94.487 cm^3
• 极化性: 36.74851 Å^3
• 极化表面积: 70.08 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: 1
• Log P: 2.38
• LOG S: -3.76
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5