methyl (2S,4R)-1-[1-(2-phenylethyl)piperidin-4-yl]-4-(1,2,5-thiadiazole-3-amido)pyrrolidine-2-carboxylate

• ChemBase编号: 641392
• 分子式: C22H29N5O3S
• 平均质量: 443.56236
• 单一同位素质量: 443.19911081
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2nsnc2)C1)C1CCN(CC1)CCc1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C1CCN(CC1)CCc1ccccc1)NC(=O)c1nsnc1
• InChI: InChI=1S/C22H29N5O3S/c1-30-22(29)20-13-17(24-21(28)19-14-23-31-25-19)15-27(20)18-8-11-26(12-9-18)10-7-16-5-3-2-4-6-16/h2-6,14,17-18,20H,7-13,15H2,1H3,(H,24,28)/t17-,20+/m1/s1
• InChIKey: WUMSWTYQVJBBIB-XLIONFOSSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[1-(2-phenylethyl)piperidin-4-yl]-4-(1,2,5-thiadiazole-3-amido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[1-(2-phenylethyl)piperidin-4-yl]-4-(1,2,5-thiadiazole-3-amido)pyrrolidine-2-carboxylate
• 别名: methyl (4R)-1-[1-(2-phenylethyl)-4-piperidinyl]-4-[(1,2,5-thiadiazol-3-ylcarbonyl)amino]-L-prolinate

理论计算性质

JChem

• Acid pKa: 11.66429
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7490698
• LogD (pH = 7.4): -0.31296992
• Log P: 1.6584846
• 摩尔折射率: 120.4407 cm^3
• 极化性: 45.97518 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.42
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 7