1-[(2S,4R)-1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carbonyl]-4-(1-methylpiperidin-4-yl)piperazine

• ChemBase编号: 400735
• 分子式: C30H41FN4O3S
• 平均质量: 556.7349432
• 单一同位素质量: 556.28834041
• SMILES: N1([C@H](C(=O)N2CCN(C3CCN(CC3)C)CC2)C[C@H](C1)Sc1ccc(F)cc1)Cc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)CN1C[C@@H](C[C@H]1C(=O)N1CCN(CC1)C1CCN(CC1)C)Sc1ccc(cc1)F)OC
• InChI: InChI=1S/C30H41FN4O3S/c1-32-12-10-24(11-13-32)33-14-16-34(17-15-33)30(36)28-19-27(39-26-7-4-23(31)5-8-26)21-35(28)20-22-18-25(37-2)6-9-29(22)38-3/h4-9,18,24,27-28H,10-17,19-21H2,1-3H3/t27-,28+/m1/s1
• InChIKey: ZNDMOSYVQXSXLX-IZLXSDGUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,4R)-1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carbonyl]-4-(1-methylpiperidin-4-yl)piperazine
• IUPAC传统名: 1-[(2S,4R)-1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carbonyl]-4-(1-methylpiperidin-4-yl)piperazine
• 别名: 1-{(4R)-1-(2,5-dimethoxybenzyl)-4-[(4-fluorophenyl)thio]-L-prolyl}-4-(1-methyl-4-piperidinyl)piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.3072062
• LogD (pH = 7.4): 1.1204648
• Log P: 3.038907
• 摩尔折射率: 156.2801 cm^3
• 极化性: 60.718067 Å^3
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.47
• LOG S: -2.26
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 6