1-[(2S,4R)-1-(9H-fluoren-2-ylmethyl)-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carbonyl]-4-(1-methylpiperidin-4-yl)piperazine

• ChemBase编号: 332169
• 分子式: C35H41FN4OS
• 平均质量: 584.7896432
• 单一同位素质量: 584.29851117
• SMILES: N1([C@H](C(=O)N2CCN(C3CCN(CC3)C)CC2)C[C@H](C1)Sc1ccc(F)cc1)Cc1cc2c(c3c(C2)cccc3)cc1
• Canonical SMILES: CN1CCC(CC1)N1CCN(CC1)C(=O)[C@@H]1C[C@H](CN1Cc1ccc2c(c1)Cc1c2cccc1)Sc1ccc(cc1)F
• InChI: InChI=1S/C35H41FN4OS/c1-37-14-12-29(13-15-37)38-16-18-39(19-17-38)35(41)34-22-31(42-30-9-7-28(36)8-10-30)24-40(34)23-25-6-11-33-27(20-25)21-26-4-2-3-5-32(26)33/h2-11,20,29,31,34H,12-19,21-24H2,1H3/t31-,34+/m1/s1
• InChIKey: IVMOSHFMAARMIX-FJQKOURKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,4R)-1-(9H-fluoren-2-ylmethyl)-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carbonyl]-4-(1-methylpiperidin-4-yl)piperazine
• IUPAC传统名: 1-[(2S,4R)-1-(9H-fluoren-2-ylmethyl)-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carbonyl]-4-(1-methylpiperidin-4-yl)piperazine
• 别名: 1-{(4R)-1-(9H-fluoren-2-ylmethyl)-4-[(4-fluorophenyl)thio]-L-prolyl}-4-(1-methyl-4-piperidinyl)piperazine

理论计算性质

JChem

• Acid pKa: 17.709259
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0255352
• LogD (pH = 7.4): 2.7058017
• Log P: 5.1200233
• 摩尔折射率: 172.1691 cm^3
• 极化性: 67.69259 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: 6.72
• LOG S: -4.8
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 6