1-{1-[(2S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carbonyl]piperidin-4-yl}-4-ethylpiperazine

• ChemBase编号: 865580
• 分子式: C28H37ClFN5OS
• 平均质量: 546.1426832
• 单一同位素质量: 545.23913773
• SMILES: N1([C@H](C(=O)N2CCC(N3CCN(CC3)CC)CC2)C[C@@H](C1)Sc1ncccc1)Cc1c(F)cccc1Cl
• Canonical SMILES: CCN1CCN(CC1)C1CCN(CC1)C(=O)[C@@H]1C[C@@H](CN1Cc1c(F)cccc1Cl)Sc1ccccn1
• InChI: InChI=1S/C28H37ClFN5OS/c1-2-32-14-16-33(17-15-32)21-9-12-34(13-10-21)28(36)26-18-22(37-27-8-3-4-11-31-27)19-35(26)20-23-24(29)6-5-7-25(23)30/h3-8,11,21-22,26H,2,9-10,12-20H2,1H3/t22-,26-/m0/s1
• InChIKey: QDOZHVSRWWLMEN-NVQXNPDNSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carbonyl]piperidin-4-yl}-4-ethylpiperazine
• IUPAC传统名: 1-{1-[(2S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carbonyl]piperidin-4-yl}-4-ethylpiperazine
• 别名: 1-{1-[(4S)-1-(2-chloro-6-fluorobenzyl)-4-(2-pyridinylthio)-L-prolyl]-4-piperidinyl}-4-ethylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.20045196
• LogD (pH = 7.4): 2.2865324
• Log P: 3.6918874
• 摩尔折射率: 151.0637 cm^3
• 极化性: 58.519875 Å^3
• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.01
• LOG S: -2.6
• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 6