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

• ChemBase编号: 423610
• 分子式: C28H38ClN5OS
• 平均质量: 528.15222
• 单一同位素质量: 527.24855954
• SMILES: N1([C@H](C(=O)N2CCC(N3CCN(CC3)CC)CC2)C[C@@H](C1)Sc1ncccc1)Cc1c(Cl)cccc1
• Canonical SMILES: CCN1CCN(CC1)C1CCN(CC1)C(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1Cl)Sc1ccccn1
• InChI: InChI=1S/C28H38ClN5OS/c1-2-31-15-17-32(18-16-31)23-10-13-33(14-11-23)28(35)26-19-24(36-27-9-5-6-12-30-27)21-34(26)20-22-7-3-4-8-25(22)29/h3-9,12,23-24,26H,2,10-11,13-21H2,1H3/t24-,26-/m0/s1
• InChIKey: VZQNJRXUDHPTNS-AHWVRZQESA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2S,4S)-1-[(2-chlorophenyl)methyl]-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carbonyl]piperidin-4-yl}-4-ethylpiperazine
• IUPAC传统名: 1-{1-[(2S,4S)-1-[(2-chlorophenyl)methyl]-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carbonyl]piperidin-4-yl}-4-ethylpiperazine
• 别名: 1-{1-[(4S)-1-(2-chlorobenzyl)-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): -0.9771379
• LogD (pH = 7.4): 2.0422907
• Log P: 3.5491853
• 摩尔折射率: 150.8473 cm^3
• 极化性: 58.858627 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: 2.87
• LOG S: -2.29
• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 6