3-{[(1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}piperidin-4-yl)amino]methyl}-1λ6-thiolane-1,1-dione

• ChemBase编号: 407787
• 分子式: C22H30N4O2S
• 平均质量: 414.5642
• 单一同位素质量: 414.20894722
• SMILES: c1(nc2c(c(n1)C)cc1c(c2)CCC1)N1CCC(NCC2CS(=O)(=O)CC2)CC1
• Canonical SMILES: Cc1nc(nc2c1cc1CCCc1c2)N1CCC(CC1)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C22H30N4O2S/c1-15-20-11-17-3-2-4-18(17)12-21(20)25-22(24-15)26-8-5-19(6-9-26)23-13-16-7-10-29(27,28)14-16/h11-12,16,19,23H,2-10,13-14H2,1H3
• InChIKey: IEPPZNMRJQIRKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}piperidin-4-yl)amino]methyl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{[(1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}piperidin-4-yl)amino]methyl}-1λ^6-thiolane-1,1-dione
• 别名: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-1-(4-methyl-7,8-dihydro-6H-cyclopenta[g]quinazolin-2-yl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4717584
• LogD (pH = 7.4): -0.3438765
• Log P: 1.8923385
• 摩尔折射率: 116.7524 cm^3
• 极化性: 46.241215 Å^3
• 极化表面积: 75.19 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: 5
• 质子供体: 1
• Log P: 1.15
• LOG S: -5.1
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4