4-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 584786
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: c12c(ncn(c1=O)C[C@@H]1Oc3c(CC1)cccc3)sc1c2CCNC1
• Canonical SMILES: O=c1n(cnc2c1c1CCNCc1s2)C[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C19H19N3O2S/c23-19-17-14-7-8-20-9-16(14)25-18(17)21-11-22(19)10-13-6-5-12-3-1-2-4-15(12)24-13/h1-4,11,13,20H,5-10H2/t13-/m1/s1
• InChIKey: VERFPBYXHHCMBI-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-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-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-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): 0.20148969
• LogD (pH = 7.4): 1.9279678
• Log P: 2.8138063
• 摩尔折射率: 98.5365 cm^3
• 极化性: 36.744576 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: 2.12
• LOG S: -3.58
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 2