2-{[(3S,5S)-5-[4-(adamantan-2-yl)piperazine-1-carbonyl]-1-[(2,5-dimethylphenyl)methyl]pyrrolidin-3-yl]sulfanyl}-4-methylpyrimidine

• ChemBase编号: 355358
• 分子式: C33H45N5OS
• 平均质量: 559.8083
• 单一同位素质量: 559.33448209
• SMILES: N1([C@H](C(=O)N2CCN(C3C4CC5CC3CC(C4)C5)CC2)C[C@@H](C1)Sc1nc(ccn1)C)Cc1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)CN1C[C@H](C[C@H]1C(=O)N1CCN(CC1)C1C2CC3CC1CC(C2)C3)Sc1nccc(n1)C)C
• InChI: InChI=1S/C33H45N5OS/c1-21-4-5-22(2)28(12-21)19-38-20-29(40-33-34-7-6-23(3)35-33)18-30(38)32(39)37-10-8-36(9-11-37)31-26-14-24-13-25(16-26)17-27(31)15-24/h4-7,12,24-27,29-31H,8-11,13-20H2,1-3H3/t24?,25?,26?,27?,29-,30-,31?/m0/s1
• InChIKey: MRQLJCFBFBCLIS-CRNNKKFJSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3S,5S)-5-[4-(adamantan-2-yl)piperazine-1-carbonyl]-1-[(2,5-dimethylphenyl)methyl]pyrrolidin-3-yl]sulfanyl}-4-methylpyrimidine
• IUPAC传统名: 2-{[(3S,5S)-5-[4-(adamantan-2-yl)piperazine-1-carbonyl]-1-[(2,5-dimethylphenyl)methyl]pyrrolidin-3-yl]sulfanyl}-4-methylpyrimidine
• 别名: 2-{[(3S,5S)-5-{[4-(2-adamantyl)-1-piperazinyl]carbonyl}-1-(2,5-dimethylbenzyl)-3-pyrrolidinyl]thio}-4-methylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.21529552
• LogD (pH = 7.4): 3.5273182
• Log P: 5.2740326
• 摩尔折射率: 164.4206 cm^3
• 极化性: 63.960804 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 6.49
• LOG S: -5.21
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6