1-ethyl-4-{1-[(2S,4S)-1-[(3-methylphenyl)methyl]-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carbonyl]piperidin-4-yl}piperazine

• ChemBase编号: 367390
• 分子式: C29H41N5OS
• 平均质量: 507.73374
• 单一同位素质量: 507.30318196
• SMILES: N1([C@H](C(=O)N2CCC(N3CCN(CC3)CC)CC2)C[C@@H](C1)Sc1ncccc1)Cc1cc(ccc1)C
• Canonical SMILES: CCN1CCN(CC1)C1CCN(CC1)C(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)C)Sc1ccccn1
• InChI: InChI=1S/C29H41N5OS/c1-3-31-15-17-32(18-16-31)25-10-13-33(14-11-25)29(35)27-20-26(36-28-9-4-5-12-30-28)22-34(27)21-24-8-6-7-23(2)19-24/h4-9,12,19,25-27H,3,10-11,13-18,20-22H2,1-2H3/t26-,27-/m0/s1
• InChIKey: KKZJMSURFRKEGY-SVBPBHIXSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{1-[(2S,4S)-1-[(3-methylphenyl)methyl]-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carbonyl]piperidin-4-yl}piperazine
• IUPAC传统名: 1-ethyl-4-{1-[(2S,4S)-1-[(3-methylphenyl)methyl]-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carbonyl]piperidin-4-yl}piperazine
• 别名: 1-ethyl-4-{1-[(4S)-1-(3-methylbenzyl)-4-(2-pyridinylthio)-L-prolyl]-4-piperidinyl}piperazine

理论计算性质

Provided by Chembridge

• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 2.65
• LOG S: -2.06

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: false
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8844144
• LogD (pH = 7.4): 1.5366671
• Log P: 3.4585621
• 摩尔折射率: 151.0837 cm^3
• 极化性: 58.776436 Å^3
• 极化表面积: 42.92 Å^2