2-{[(2S,4R)-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-2-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]methyl}phenol

• ChemBase编号: 320767
• 分子式: C24H33N5O2S
• 平均质量: 455.61612
• 单一同位素质量: 455.23549632
• SMILES: N1([C@H](C(=O)N2CCN(CCC2)C)C[C@@H](Sc2nc(cc(n2)C)C)C1)Cc1c(O)cccc1
• Canonical SMILES: CN1CCCN(CC1)C(=O)[C@@H]1C[C@H](CN1Cc1ccccc1O)Sc1nc(C)cc(n1)C
• InChI: InChI=1S/C24H33N5O2S/c1-17-13-18(2)26-24(25-17)32-20-14-21(23(31)28-10-6-9-27(3)11-12-28)29(16-20)15-19-7-4-5-8-22(19)30/h4-5,7-8,13,20-21,30H,6,9-12,14-16H2,1-3H3/t20-,21+/m1/s1
• InChIKey: FNCHSYAWOLRCHC-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2S,4R)-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-2-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]methyl}phenol
• IUPAC传统名: 2-{[(2S,4R)-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-2-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]methyl}phenol
• 别名: 2-({(2S,4R)-4-[(4,6-dimethyl-2-pyrimidinyl)thio]-2-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-1-pyrrolidinyl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 8.920809
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5130355
• LogD (pH = 7.4): 0.8120202
• Log P: 1.4181806
• 摩尔折射率: 130.3258 cm^3
• 极化性: 50.242966 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.63
• LOG S: -2.92
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5