4-[(3R,4R)-4-(piperidin-1-yl)oxolan-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: 449229
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c12c(ncn(c1=O)[C@@H]1[C@@H](N3CCCCC3)COC1)sc1c2CCNC1
• Canonical SMILES: O=c1c2c(ncn1[C@H]1COC[C@@H]1N1CCCCC1)sc1c2CCNC1
• InChI: InChI=1S/C18H24N4O2S/c23-18-16-12-4-5-19-8-15(12)25-17(16)20-11-22(18)14-10-24-9-13(14)21-6-2-1-3-7-21/h11,13-14,19H,1-10H2/t13-,14-/m0/s1
• InChIKey: LVJHHGORQRWSMJ-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3R,4R)-4-(piperidin-1-yl)oxolan-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-[(3R,4R)-4-(piperidin-1-yl)oxolan-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-[(3R*,4R*)-4-piperidin-1-yltetrahydrofuran-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0499
• LogD (pH = 7.4): 0.23832336
• Log P: 1.3955768
• 摩尔折射率: 98.9795 cm^3
• 极化性: 37.267544 Å^3
• 极化表面积: 57.17 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.54
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 2