4-chloro-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: 416065
• 分子式: C24H32ClN5O2S
• 平均质量: 490.06118
• 单一同位素质量: 489.19652397
• SMILES: N1([C@H](C(=O)N2CCN(CCC2)C)C[C@@H](Sc2nc(cc(n2)C)C)C1)Cc1c(ccc(c1)Cl)O
• Canonical SMILES: CN1CCCN(CC1)C(=O)[C@@H]1C[C@H](CN1Cc1cc(Cl)ccc1O)Sc1nc(C)cc(n1)C
• InChI: InChI=1S/C24H32ClN5O2S/c1-16-11-17(2)27-24(26-16)33-20-13-21(23(32)29-8-4-7-28(3)9-10-29)30(15-20)14-18-12-19(25)5-6-22(18)31/h5-6,11-12,20-21,31H,4,7-10,13-15H2,1-3H3/t20-,21+/m1/s1
• InChIKey: FFBTWMMRHAJCRF-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-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: 4-chloro-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: 4-chloro-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: 8.442073
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3097239
• LogD (pH = 7.4): 1.6796685
• Log P: 1.9992894
• 摩尔折射率: 135.1306 cm^3
• 极化性: 52.11107 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: 3.64
• LOG S: -3.31
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5