(2S,4R)-N-cyclopropyl-1-[1-(2-phenylethyl)piperidin-4-yl]-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide

• ChemBase编号: 686593
• 分子式: C26H34N4OS
• 平均质量: 450.63936
• 单一同位素质量: 450.24533273
• SMILES: N1([C@H](C(=O)NC2CC2)C[C@H](C1)Sc1ncccc1)C1CCN(CC1)CCc1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1C1CCN(CC1)CCc1ccccc1)Sc1ccccn1)NC1CC1
• InChI: InChI=1S/C26H34N4OS/c31-26(28-21-9-10-21)24-18-23(32-25-8-4-5-14-27-25)19-30(24)22-12-16-29(17-13-22)15-11-20-6-2-1-3-7-20/h1-8,14,21-24H,9-13,15-19H2,(H,28,31)/t23-,24+/m1/s1
• InChIKey: DNHADHVWLVSHLH-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-cyclopropyl-1-[1-(2-phenylethyl)piperidin-4-yl]-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-cyclopropyl-1-[1-(2-phenylethyl)piperidin-4-yl]-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• 别名: (4R)-N-cyclopropyl-1-[1-(2-phenylethyl)-4-piperidinyl]-4-(2-pyridinylthio)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.212695
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9859972
• LogD (pH = 7.4): 1.2369764
• Log P: 3.2717628
• 摩尔折射率: 132.3133 cm^3
• 极化性: 51.721672 Å^3
• 极化表面积: 48.47 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: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.5
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 8