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

• ChemBase编号: 716258
• 分子式: C33H42FN3O2S
• 平均质量: 563.7688832
• 单一同位素质量: 563.29817682
• SMILES: N1([C@H](C(=O)N2CCN(C3C4CC5CC3CC(C4)C5)CC2)C[C@@H](C1)Sc1ccc(cc1)OC)Cc1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)S[C@H]1C[C@H](N(C1)Cc1ccccc1F)C(=O)N1CCN(CC1)C1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C33H42FN3O2S/c1-39-27-6-8-28(9-7-27)40-29-19-31(37(21-29)20-24-4-2-3-5-30(24)34)33(38)36-12-10-35(11-13-36)32-25-15-22-14-23(17-25)18-26(32)16-22/h2-9,22-23,25-26,29,31-32H,10-21H2,1H3/t22?,23?,25?,26?,29-,31-,32?/m0/s1
• InChIKey: YAZDDLZUWAOBAG-GJMDDZEGSA-N

名称和登记号

名称

• IUPAC标准名: 1-(adamantan-2-yl)-4-[(2S,4S)-1-[(2-fluorophenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carbonyl]piperazine
• IUPAC传统名: 1-(adamantan-2-yl)-4-[(2S,4S)-1-[(2-fluorophenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carbonyl]piperazine
• 别名: 1-(2-adamantyl)-4-{(4S)-1-(2-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): 0.89310855
• LogD (pH = 7.4): 3.8508484
• Log P: 5.345575
• 摩尔折射率: 159.816 cm^3
• 极化性: 62.579754 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: 7.15
• LOG S: -4.57
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6