4-[(3S)-1-benzylpiperidin-3-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 772828
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: c12c(ncn(c1=O)[C@@H]1CN(Cc3ccccc3)CCC1)sc1c2CCNC1
• Canonical SMILES: O=c1c2c(ncn1[C@H]1CCCN(C1)Cc1ccccc1)sc1c2CCNC1
• InChI: InChI=1S/C21H24N4OS/c26-21-19-17-8-9-22-11-18(17)27-20(19)23-14-25(21)16-7-4-10-24(13-16)12-15-5-2-1-3-6-15/h1-3,5-6,14,16,22H,4,7-13H2/t16-/m0/s1
• InChIKey: KTELGOKVPPOOFF-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3S)-1-benzylpiperidin-3-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-[(3S)-1-benzylpiperidin-3-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-[(3S)-1-benzylpiperidin-3-yl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1327078
• LogD (pH = 7.4): 1.3374408
• Log P: 2.8342147
• 摩尔折射率: 110.2464 cm^3
• 极化性: 41.334503 Å^3
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.91
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3