1-ethyl-4-{1-[(2S,4S)-1-(9H-fluoren-2-ylmethyl)-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carbonyl]piperidin-4-yl}piperazine

• ChemBase编号: 864345
• 分子式: C35H43N5OS
• 平均质量: 581.81382
• 单一同位素质量: 581.31883202
• SMILES: N1([C@H](C(=O)N2CCC(N3CCN(CC3)CC)CC2)C[C@@H](C1)Sc1ncccc1)Cc1cc2c(c3c(C2)cccc3)cc1
• Canonical SMILES: CCN1CCN(CC1)C1CCN(CC1)C(=O)[C@@H]1C[C@@H](CN1Cc1ccc2c(c1)Cc1c2cccc1)Sc1ccccn1
• InChI: InChI=1S/C35H43N5OS/c1-2-37-17-19-38(20-18-37)29-12-15-39(16-13-29)35(41)33-23-30(42-34-9-5-6-14-36-34)25-40(33)24-26-10-11-32-28(21-26)22-27-7-3-4-8-31(27)32/h3-11,14,21,29-30,33H,2,12-13,15-20,22-25H2,1H3/t30-,33-/m0/s1
• InChIKey: DKONEUIRAMCRIR-DITALETJSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{1-[(2S,4S)-1-(9H-fluoren-2-ylmethyl)-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carbonyl]piperidin-4-yl}piperazine
• IUPAC传统名: 1-ethyl-4-{1-[(2S,4S)-1-(9H-fluoren-2-ylmethyl)-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carbonyl]piperidin-4-yl}piperazine
• 别名: 1-ethyl-4-{1-[(4S)-1-(9H-fluoren-2-ylmethyl)-4-(2-pyridinylthio)-L-prolyl]-4-piperidinyl}piperazine

理论计算性质

JChem

• Acid pKa: 17.709259
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6631068
• LogD (pH = 7.4): 2.7649765
• Log P: 4.710914
• 摩尔折射率: 174.8579 cm^3
• 极化性: 69.042564 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: 4.09
• LOG S: -3.81
• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 6