(3S,5S,9R)-5-({[4-(propan-2-yl)phenyl]methyl}amino)-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione

• ChemBase编号: 355807
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N12C(=O)[C@@H]3N(C(=O)[C@@H]1C[C@@H](C2)NCc1ccc(cc1)C(C)C)CCC3
• Canonical SMILES: CC(c1ccc(cc1)CN[C@H]1C[C@@H]2N(C1)C(=O)[C@@H]1N(C2=O)CCC1)C
• InChI: InChI=1S/C20H27N3O2/c1-13(2)15-7-5-14(6-8-15)11-21-16-10-18-20(25)22-9-3-4-17(22)19(24)23(18)12-16/h5-8,13,16-18,21H,3-4,9-12H2,1-2H3/t16-,17+,18-/m0/s1
• InChIKey: MDGMTIBSHZMTOZ-KSZLIROESA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S,9R)-5-({[4-(propan-2-yl)phenyl]methyl}amino)-1,7-diazatricyclo[7.3.0.0^3,^7]dodecane-2,8-dione
• IUPAC传统名: (3S,5S,9R)-5-{[(4-isopropylphenyl)methyl]amino}-1,7-diazatricyclo[7.3.0.0^3,^7]dodecane-2,8-dione
• 别名: (2S,5aR,10aS)-2-[(4-isopropylbenzyl)amino]octahydro-5H,10H-dipyrrolo[1,2-a:1',2'-d]pyrazine-5,10-dione

理论计算性质

JChem

• Acid pKa: 19.172136
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3994263
• LogD (pH = 7.4): 0.09951193
• Log P: 1.6197764
• 摩尔折射率: 96.5264 cm^3
• 极化性: 37.785286 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -1.59
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3