4-(morpholin-2-ylmethyl)-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 731230
• 分子式: C15H19N3O2S
• 平均质量: 305.39526
• 单一同位素质量: 305.11979786
• SMILES: c12c(ncn(c1=O)CC1OCCNC1)sc1c2CCCC1
• Canonical SMILES: O=c1n(cnc2c1c1CCCCc1s2)CC1CNCCO1
• InChI: InChI=1S/C15H19N3O2S/c19-15-13-11-3-1-2-4-12(11)21-14(13)17-9-18(15)8-10-7-16-5-6-20-10/h9-10,16H,1-8H2
• InChIKey: RYLYJKMOCVRJIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(morpholin-2-ylmethyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-(morpholin-2-ylmethyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-(morpholin-2-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[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): -0.7445505
• LogD (pH = 7.4): 0.96516347
• Log P: 1.9564126
• 摩尔折射率: 82.9512 cm^3
• 极化性: 30.879381 Å^3
• 极化表面积: 53.93 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: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.62
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 2