11-(pyrrolidin-3-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

• ChemBase编号: 829982
• 分子式: C13H15N3OS
• 平均质量: 261.3427
• 单一同位素质量: 261.09358312
• SMILES: c12c(ncn(c1=O)C1CCNC1)sc1c2CCC1
• Canonical SMILES: O=c1c2c(ncn1C1CNCC1)sc1c2CCC1
• InChI: InChI=1S/C13H15N3OS/c17-13-11-9-2-1-3-10(9)18-12(11)15-7-16(13)8-4-5-14-6-8/h7-8,14H,1-6H2
• InChIKey: DYRRECNFICSZCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-(pyrrolidin-3-yl)-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• IUPAC传统名: 11-(pyrrolidin-3-yl)-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• 别名: 3-pyrrolidin-3-yl-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6061752
• LogD (pH = 7.4): -0.9932968
• Log P: 1.6187792
• 摩尔折射率: 72.1721 cm^3
• 极化性: 26.488564 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.0
• LOG S: -1.96
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 1