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

• ChemBase编号: 448441
• 分子式: C18H22FN3O3
• 平均质量: 347.3839832
• 单一同位素质量: 347.1645198
• SMILES: N12C(=O)[C@@H]3N(C(=O)[C@@H]1C[C@H](C2)O)CCN(C3)Cc1c(ccc(c1)C)F
• Canonical SMILES: O[C@H]1CN2[C@@H](C1)C(=O)N1[C@@H](C2=O)CN(CC1)Cc1cc(C)ccc1F
• InChI: InChI=1S/C18H22FN3O3/c1-11-2-3-14(19)12(6-11)8-20-4-5-21-16(10-20)18(25)22-9-13(23)7-15(22)17(21)24/h2-3,6,13,15-16,23H,4-5,7-10H2,1H3/t13-,15+,16-/m1/s1
• InChIKey: VJPVOXZEYCPBSP-VNQPRFMTSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R,9R)-11-[(2-fluoro-5-methylphenyl)methyl]-5-hydroxy-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• IUPAC传统名: (3S,5R,9R)-11-[(2-fluoro-5-methylphenyl)methyl]-5-hydroxy-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• 别名: (6aS,8R,11aR)-2-(2-fluoro-5-methylbenzyl)-8-hydroxyoctahydro-6H-pyrazino[1,2-a]pyrrolo[1,2-d]pyrazine-6,11(2H)-dione

理论计算性质

JChem

• Acid pKa: 14.795991
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7453824
• LogD (pH = 7.4): 0.11078682
• Log P: 0.1465141
• 摩尔折射率: 89.6702 cm^3
• 极化性: 34.459534 Å^3
• 极化表面积: 64.09 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: 1.67
• LOG S: -0.03
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 2