1-(adamantan-2-yl)-4-[(2S,4S)-1-[(3-chlorophenyl)methyl]-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carbonyl]piperazine

• ChemBase编号: 564434
• 分子式: C31H39ClN4OS
• 平均质量: 551.18556
• 单一同位素质量: 550.25331057
• SMILES: N1([C@H](C(=O)N2CCN(C3C4CC5CC3CC(C4)C5)CC2)C[C@@H](C1)Sc1ncccc1)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CN1C[C@H](C[C@H]1C(=O)N1CCN(CC1)C1C2CC3CC1CC(C2)C3)Sc1ccccn1
• InChI: InChI=1S/C31H39ClN4OS/c32-26-5-3-4-21(17-26)19-36-20-27(38-29-6-1-2-7-33-29)18-28(36)31(37)35-10-8-34(9-11-35)30-24-13-22-12-23(15-24)16-25(30)14-22/h1-7,17,22-25,27-28,30H,8-16,18-20H2/t22?,23?,24?,25?,27-,28-,30?/m0/s1
• InChIKey: LMIASSKUWJOEOH-XICOSQGGSA-N

名称和登记号

名称

• IUPAC标准名: 1-(adamantan-2-yl)-4-[(2S,4S)-1-[(3-chlorophenyl)methyl]-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carbonyl]piperazine
• IUPAC传统名: 1-(adamantan-2-yl)-4-[(2S,4S)-1-[(3-chlorophenyl)methyl]-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carbonyl]piperazine
• 别名: 1-(2-adamantyl)-4-[(4S)-1-(3-chlorobenzyl)-4-(2-pyridinylthio)-L-prolyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0711871
• LogD (pH = 7.4): 3.8853004
• Log P: 5.341374
• 摩尔折射率: 156.0978 cm^3
• 极化性: 61.39553 Å^3
• 极化表面积: 39.68 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: 6.71
• LOG S: -4.33
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6