(2S)-4-methyl-2-{[3-oxo-4-(3-phenylpropyl)-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-11-yl]amino}pentanamide

• ChemBase编号: 483199
• 分子式: C25H32N4O2S
• 平均质量: 452.61218
• 单一同位素质量: 452.22459728
• SMILES: c12c(ncn(c2=O)CCCc2ccccc2)sc2c1CCC(C2)N[C@H](C(=O)N)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N)NC1CCc2c(C1)sc1c2c(=O)n(cn1)CCCc1ccccc1)C
• InChI: InChI=1S/C25H32N4O2S/c1-16(2)13-20(23(26)30)28-18-10-11-19-21(14-18)32-24-22(19)25(31)29(15-27-24)12-6-9-17-7-4-3-5-8-17/h3-5,7-8,15-16,18,20,28H,6,9-14H2,1-2H3,(H2,26,30)/t18?,20-/m0/s1
• InChIKey: LDRSMJHWZWYCSF-IJHRGXPZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-methyl-2-{[3-oxo-4-(3-phenylpropyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-11-yl]amino}pentanamide
• IUPAC传统名: (2S)-4-methyl-2-{[3-oxo-4-(3-phenylpropyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-11-yl]amino}pentanamide
• 别名: N~2~-[4-oxo-3-(3-phenylpropyl)-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-7-yl]-L-leucinamide

理论计算性质

JChem

• Acid pKa: 15.460611
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4183856
• LogD (pH = 7.4): 2.994445
• Log P: 4.3701477
• 摩尔折射率: 129.583 cm^3
• 极化性: 49.038277 Å^3
• 极化表面积: 87.79 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.41
• LOG S: -4.08
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 8