1-(adamantan-2-yl)-4-[(2S,4S)-1-[(3-fluorophenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carbonyl]piperazine

• ChemBase编号: 770621
• 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)Cc1cc(F)ccc1
• Canonical SMILES: COc1ccc(cc1)S[C@@H]1CN([C@@H](C1)C(=O)N1CCN(CC1)C1C2CC3CC1CC(C2)C3)Cc1cccc(c1)F
• InChI: InChI=1S/C33H42FN3O2S/c1-39-28-5-7-29(8-6-28)40-30-19-31(37(21-30)20-22-3-2-4-27(34)18-22)33(38)36-11-9-35(10-12-36)32-25-14-23-13-24(16-25)17-26(32)15-23/h2-8,18,23-26,30-32H,9-17,19-21H2,1H3/t23?,24?,25?,26?,30-,31-,32?/m0/s1
• InChIKey: XADBEMZYKAYVOS-BOZXUZMUSA-N

名称和登记号

名称

• IUPAC标准名: 1-(adamantan-2-yl)-4-[(2S,4S)-1-[(3-fluorophenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carbonyl]piperazine
• IUPAC传统名: 1-(adamantan-2-yl)-4-[(2S,4S)-1-[(3-fluorophenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carbonyl]piperazine
• 别名: 1-(2-adamantyl)-4-{(4S)-1-(3-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): 0.74321574
• LogD (pH = 7.4): 3.8081694
• Log P: 5.345575
• 摩尔折射率: 159.816 cm^3
• 极化性: 62.57989 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: -4.64
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6