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

• ChemBase编号: 326125
• 分子式: C29H39FN4OS
• 平均质量: 510.7095632
• 单一同位素质量: 510.28286111
• SMILES: N1([C@H](C(=O)N2CCN(C3CCN(CC3)C)CC2)C[C@H](C1)Sc1ccc(F)cc1)Cc1ccc(cc1)C
• Canonical SMILES: CN1CCC(CC1)N1CCN(CC1)C(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)C)Sc1ccc(cc1)F
• InChI: InChI=1S/C29H39FN4OS/c1-22-3-5-23(6-4-22)20-34-21-27(36-26-9-7-24(30)8-10-26)19-28(34)29(35)33-17-15-32(16-18-33)25-11-13-31(2)14-12-25/h3-10,25,27-28H,11-21H2,1-2H3/t27-,28+/m1/s1
• InChIKey: RDYYXMSGAYHPGJ-IZLXSDGUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,4R)-4-[(4-fluorophenyl)sulfanyl]-1-[(4-methylphenyl)methyl]pyrrolidine-2-carbonyl]-4-(1-methylpiperidin-4-yl)piperazine
• IUPAC传统名: 1-[(2S,4R)-4-[(4-fluorophenyl)sulfanyl]-1-[(4-methylphenyl)methyl]pyrrolidine-2-carbonyl]-4-(1-methylpiperidin-4-yl)piperazine
• 别名: 1-[(4R)-4-[(4-fluorophenyl)thio]-1-(4-methylbenzyl)-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): -2.1507075
• LogD (pH = 7.4): 1.5596992
• Log P: 3.867671
• 摩尔折射率: 148.3949 cm^3
• 极化性: 57.448284 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: 5.29
• LOG S: -2.99
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 6