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

• ChemBase编号: 537568
• 分子式: C25H35N5OS2
• 平均质量: 485.7083
• 单一同位素质量: 485.22830277
• SMILES: N1([C@H](C(=O)N2CCN(CCC2)C)C[C@@H](Sc2nc(cc(n2)C)C)C1)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN1C[C@@H](C[C@H]1C(=O)N1CCCN(CC1)C)Sc1nc(C)cc(n1)C
• InChI: InChI=1S/C25H35N5OS2/c1-18-14-19(2)27-25(26-18)33-22-15-23(24(31)29-11-5-10-28(3)12-13-29)30(17-22)16-20-6-8-21(32-4)9-7-20/h6-9,14,22-23H,5,10-13,15-17H2,1-4H3/t22-,23+/m1/s1
• InChIKey: SHZBNSQYWUITJP-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,4R)-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-1-{[4-(methylsulfanyl)phenyl]methyl}pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
• IUPAC传统名: 1-[(2S,4R)-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-1-{[4-(methylsulfanyl)phenyl]methyl}pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
• 别名: 1-{(4R)-4-[(4,6-dimethyl-2-pyrimidinyl)thio]-1-[4-(methylthio)benzyl]-L-prolyl}-4-methyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7395536
• LogD (pH = 7.4): 2.1617825
• Log P: 2.8909345
• 摩尔折射率: 141.1038 cm^3
• 极化性: 54.525288 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.69
• LOG S: -3.17
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5