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

• ChemBase编号: 592246
• 分子式: C35H47N3O3S
• 平均质量: 589.83098
• 单一同位素质量: 589.33381338
• SMILES: N1([C@H](C(=O)N2CCN(C3C4CC5CC3CC(C4)C5)CC2)C[C@@H](C1)Sc1ccc(cc1)OC)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1C[C@H](C[C@H]1C(=O)N1CCN(CC1)C1C2CC3CC1CC(C2)C3)Sc1ccc(cc1)OC
• InChI: InChI=1S/C35H47N3O3S/c1-23-14-24(4-9-33(23)41-3)21-38-22-31(42-30-7-5-29(40-2)6-8-30)20-32(38)35(39)37-12-10-36(11-13-37)34-27-16-25-15-26(18-27)19-28(34)17-25/h4-9,14,25-28,31-32,34H,10-13,15-22H2,1-3H3/t25?,26?,27?,28?,31-,32-,34?/m0/s1
• InChIKey: KUACFDRJIHBCCM-JVUXQOOBSA-N

名称和登记号

名称

• IUPAC标准名: 1-(adamantan-2-yl)-4-[(2S,4S)-1-[(4-methoxy-3-methylphenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carbonyl]piperazine
• IUPAC传统名: 1-(adamantan-2-yl)-4-[(2S,4S)-1-[(4-methoxy-3-methylphenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carbonyl]piperazine
• 别名: 1-(2-adamantyl)-4-{(4S)-1-(4-methoxy-3-methylbenzyl)-4-[(4-methoxyphenyl)thio]-L-prolyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.53445053
• LogD (pH = 7.4): 3.8324718
• Log P: 5.558623
• 摩尔折射率: 171.104 cm^3
• 极化性: 67.22172 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 7.43
• LOG S: -4.79
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6