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

• ChemBase编号: 679301
• 分子式: C18H17N3O2S
• 平均质量: 339.41148
• 单一同位素质量: 339.1041478
• SMILES: n1(c(=O)c2c(nc1)sc1c2CCNC1)[C@@H]1[C@@H](Cc2c1cccc2)O
• Canonical SMILES: O[C@@H]1Cc2c([C@@H]1n1cnc3c(c1=O)c1CCNCc1s3)cccc2
• InChI: InChI=1S/C18H17N3O2S/c22-13-7-10-3-1-2-4-11(10)16(13)21-9-20-17-15(18(21)23)12-5-6-19-8-14(12)24-17/h1-4,9,13,16,19,22H,5-8H2/t13-,16+/m1/s1
• InChIKey: FEMPAYYXQIYHSB-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-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-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-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-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-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

• Acid pKa: 14.344889
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.791394
• LogD (pH = 7.4): 0.93527
• Log P: 1.8193263
• 摩尔折射率: 93.9584 cm^3
• 极化性: 34.92125 Å^3
• 极化表面积: 64.93 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: 4
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.44
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 1