1-(adamantan-2-yl)-4-[(2S,4S)-1-[(2,5-difluorophenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carbonyl]piperazine

• ChemBase编号: 737705
• 分子式: C33H41F2N3O2S
• 平均质量: 581.7593464
• 单一同位素质量: 581.28875501
• SMILES: N1([C@H](C(=O)N2CCN(C3C4CC5CC3CC(C4)C5)CC2)C[C@@H](C1)Sc1ccc(cc1)OC)Cc1c(ccc(c1)F)F
• Canonical SMILES: COc1ccc(cc1)S[C@H]1C[C@H](N(C1)Cc1cc(F)ccc1F)C(=O)N1CCN(CC1)C1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C33H41F2N3O2S/c1-40-27-3-5-28(6-4-27)41-29-18-31(38(20-29)19-25-17-26(34)2-7-30(25)35)33(39)37-10-8-36(9-11-37)32-23-13-21-12-22(15-23)16-24(32)14-21/h2-7,17,21-24,29,31-32H,8-16,18-20H2,1H3/t21?,22?,23?,24?,29-,31-,32?/m0/s1
• InChIKey: QFROHIJKFNAOCG-ROBVGOGBSA-N

名称和登记号

名称

• IUPAC标准名: 1-(adamantan-2-yl)-4-[(2S,4S)-1-[(2,5-difluorophenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carbonyl]piperazine
• IUPAC传统名: 1-(adamantan-2-yl)-4-[(2S,4S)-1-[(2,5-difluorophenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carbonyl]piperazine
• 别名: 1-(2-adamantyl)-4-{(4S)-1-(2,5-difluorobenzyl)-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): 1.5566972
• LogD (pH = 7.4): 4.075877
• Log P: 5.4882765
• 摩尔折射率: 160.0324 cm^3
• 极化性: 62.24193 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: 7.3
• LOG S: -4.95
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6