(3S,9R)-11-[(5-chlorothiophen-2-yl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione

• ChemBase编号: 788319
• 分子式: C15H18ClN3O2S
• 平均质量: 339.84032
• 单一同位素质量: 339.08082551
• SMILES: N12[C@@H](C(=O)N3[C@H](C1=O)CCC3)CN(Cc1sc(cc1)Cl)CC2
• Canonical SMILES: O=C1[C@@H]2CCCN2C(=O)[C@@H]2N1CCN(C2)Cc1ccc(s1)Cl
• InChI: InChI=1S/C15H18ClN3O2S/c16-13-4-3-10(22-13)8-17-6-7-19-12(9-17)15(21)18-5-1-2-11(18)14(19)20/h3-4,11-12H,1-2,5-9H2/t11-,12+/m0/s1
• InChIKey: COTKAAFBNQLPBR-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9R)-11-[(5-chlorothiophen-2-yl)methyl]-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• IUPAC传统名: (3S,9R)-11-[(5-chlorothiophen-2-yl)methyl]-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• 别名: (6aS,11aR)-2-[(5-chloro-2-thienyl)methyl]octahydro-6H-pyrazino[1,2-a]pyrrolo[1,2-d]pyrazine-6,11(2H)-dione

理论计算性质

JChem

• Acid pKa: 17.604286
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6623309
• LogD (pH = 7.4): 1.3019649
• Log P: 1.3210105
• 摩尔折射率: 83.9493 cm^3
• 极化性: 33.01265 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 2.41
• LOG S: 0.6
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2