1-(adamantan-2-yl)-4-[(2S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carbonyl]piperazine

• ChemBase编号: 838613
• 分子式: C33H41ClFN3O2S
• 平均质量: 598.2139432
• 单一同位素质量: 597.25920447
• SMILES: N1([C@H](C(=O)N2CCN(C3C4CC5CC3CC(C4)C5)CC2)C[C@@H](C1)Sc1ccc(cc1)OC)Cc1c(F)cccc1Cl
• Canonical SMILES: COc1ccc(cc1)S[C@H]1C[C@H](N(C1)Cc1c(F)cccc1Cl)C(=O)N1CCN(CC1)C1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C33H41ClFN3O2S/c1-40-25-5-7-26(8-6-25)41-27-18-31(38(19-27)20-28-29(34)3-2-4-30(28)35)33(39)37-11-9-36(10-12-37)32-23-14-21-13-22(16-23)17-24(32)15-21/h2-8,21-24,27,31-32H,9-20H2,1H3/t21?,22?,23?,24?,27-,31-,32?/m0/s1
• InChIKey: WCELIFPAHMUOKD-BLEYWPQWSA-N

名称和登记号

名称

• IUPAC标准名: 1-(adamantan-2-yl)-4-[(2S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carbonyl]piperazine
• IUPAC传统名: 1-(adamantan-2-yl)-4-[(2S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carbonyl]piperazine
• 别名: 1-(2-adamantyl)-4-{(4S)-1-(2-chloro-6-fluorobenzyl)-4-[(4-methoxyphenyl)thio]-L-prolyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1088445
• LogD (pH = 7.4): 4.544593
• Log P: 5.9496193
• 摩尔折射率: 164.6208 cm^3
• 极化性: 64.456245 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 7.87
• LOG S: -5.08
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6