4-{[(2S,4S)-2-[4-(adamantan-2-yl)piperazine-1-carbonyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidin-1-yl]methyl}quinoline

• ChemBase编号: 786750
• 分子式: C36H44N4O2S
• 平均质量: 596.82516
• 单一同位素质量: 596.31849767
• SMILES: N1([C@H](C(=O)N2CCN(C3C4CC5CC3CC(C4)C5)CC2)C[C@@H](C1)Sc1ccc(cc1)OC)Cc1c2c(ncc1)cccc2
• Canonical SMILES: COc1ccc(cc1)S[C@@H]1CN([C@@H](C1)C(=O)N1CCN(CC1)C1C2CC3CC1CC(C2)C3)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C36H44N4O2S/c1-42-29-6-8-30(9-7-29)43-31-21-34(40(23-31)22-26-10-11-37-33-5-3-2-4-32(26)33)36(41)39-14-12-38(13-15-39)35-27-17-24-16-25(19-27)20-28(35)18-24/h2-11,24-25,27-28,31,34-35H,12-23H2,1H3/t24?,25?,27?,28?,31-,34-,35?/m0/s1
• InChIKey: KYGOZGQXXHJOBF-MITUSOINSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2S,4S)-2-[4-(adamantan-2-yl)piperazine-1-carbonyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidin-1-yl]methyl}quinoline
• IUPAC传统名: 4-{[(2S,4S)-2-[4-(adamantan-2-yl)piperazine-1-carbonyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidin-1-yl]methyl}quinoline
• 别名: 4-({(2S,4S)-2-{[4-(2-adamantyl)-1-piperazinyl]carbonyl}-4-[(4-methoxyphenyl)thio]-1-pyrrolidinyl}methyl)quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.086138465
• LogD (pH = 7.4): 3.3257866
• Log P: 5.3605275
• 摩尔折射率: 173.5209 cm^3
• 极化性: 69.58657 Å^3
• 极化表面积: 48.91 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: 5
• 质子供体: 0
• Log P: 6.9
• LOG S: -4.78
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 6