1-[(2S,4R)-1-[(3-chlorophenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carbonyl]-4-(1-methylpiperidin-4-yl)piperazine

• ChemBase编号: 374116
• 分子式: C28H36ClFN4OS
• 平均质量: 531.1280432
• 单一同位素质量: 530.22823869
• SMILES: N1([C@H](C(=O)N2CCN(C3CCN(CC3)C)CC2)C[C@H](C1)Sc1ccc(F)cc1)Cc1cc(Cl)ccc1
• Canonical SMILES: CN1CCC(CC1)N1CCN(CC1)C(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)Cl)Sc1ccc(cc1)F
• InChI: InChI=1S/C28H36ClFN4OS/c1-31-11-9-24(10-12-31)32-13-15-33(16-14-32)28(35)27-18-26(36-25-7-5-23(30)6-8-25)20-34(27)19-21-3-2-4-22(29)17-21/h2-8,17,24,26-27H,9-16,18-20H2,1H3/t26-,27+/m1/s1
• InChIKey: TUFTUYUKIGTZQO-SXOMAYOGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,4R)-1-[(3-chlorophenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carbonyl]-4-(1-methylpiperidin-4-yl)piperazine
• IUPAC传统名: 1-[(2S,4R)-1-[(3-chlorophenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carbonyl]-4-(1-methylpiperidin-4-yl)piperazine
• 别名: 1-{(4R)-1-(3-chlorobenzyl)-4-[(4-fluorophenyl)thio]-L-prolyl}-4-(1-methyl-4-piperidinyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3732331
• LogD (pH = 7.4): 2.0452073
• Log P: 3.9582942
• 摩尔折射率: 148.1585 cm^3
• 极化性: 57.544495 Å^3
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.5
• LOG S: -3.16
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 6