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

• ChemBase编号: 651508
• 分子式: C32H41N5OS
• 平均质量: 543.76584
• 单一同位素质量: 543.30318196
• SMILES: N1([C@H](C(=O)N2CCC(N3CCN(CC3)CC)CC2)C[C@@H](C1)Sc1ncccc1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CCN1CCN(CC1)C1CCN(CC1)C(=O)[C@@H]1C[C@@H](CN1Cc1ccc2c(c1)cccc2)Sc1ccccn1
• InChI: InChI=1S/C32H41N5OS/c1-2-34-17-19-35(20-18-34)28-12-15-36(16-13-28)32(38)30-22-29(39-31-9-5-6-14-33-31)24-37(30)23-25-10-11-26-7-3-4-8-27(26)21-25/h3-11,14,21,28-30H,2,12-13,15-20,22-24H2,1H3/t29-,30-/m0/s1
• InChIKey: YLCXWNFILJLTMJ-KYJUHHDHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4920418
• LogD (pH = 7.4): 1.9465096
• Log P: 3.9346175
• 摩尔折射率: 162.4927 cm^3
• 极化性: 64.56179 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: 3.33
• LOG S: -2.69
• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 6