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

• ChemBase编号: 605304
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: c12c(ncn(c1=O)CCN1CC(CC1)c1ccccc1)sc1c2CCNC1
• Canonical SMILES: O=c1n(CCN2CCC(C2)c2ccccc2)cnc2c1c1CCNCc1s2
• InChI: InChI=1S/C21H24N4OS/c26-21-19-17-6-8-22-12-18(17)27-20(19)23-14-25(21)11-10-24-9-7-16(13-24)15-4-2-1-3-5-15/h1-5,14,16,22H,6-13H2
• InChIKey: VTQTXYDKMHRHRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-phenylpyrrolidin-1-yl)ethyl]-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-[2-(3-phenylpyrrolidin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-[2-(3-phenylpyrrolidin-1-yl)ethyl]-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): -2.7661204
• LogD (pH = 7.4): 0.72694784
• Log P: 2.5487514
• 摩尔折射率: 110.5302 cm^3
• 极化性: 41.259445 Å^3
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.8
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4