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

• ChemBase编号: 421496
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N12C(=O)[C@@H]3N(C(=O)[C@@H]1C[C@@H](C2)NCc1ccc(C(C)(C)C)cc1)CCC3
• Canonical SMILES: O=C1N2CCC[C@@H]2C(=O)N2[C@H]1C[C@@H](C2)NCc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C21H29N3O2/c1-21(2,3)15-8-6-14(7-9-15)12-22-16-11-18-20(26)23-10-4-5-17(23)19(25)24(18)13-16/h6-9,16-18,22H,4-5,10-13H2,1-3H3/t16-,17+,18-/m0/s1
• InChIKey: HUVCJJXBMXVAQE-KSZLIROESA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S,9R)-5-{[(4-tert-butylphenyl)methyl]amino}-1,7-diazatricyclo[7.3.0.0^3,^7]dodecane-2,8-dione
• IUPAC传统名: (3S,5S,9R)-5-{[(4-tert-butylphenyl)methyl]amino}-1,7-diazatricyclo[7.3.0.0^3,^7]dodecane-2,8-dione
• 别名: (2S,5aR,10aS)-2-[(4-tert-butylbenzyl)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): -1.0961868
• LogD (pH = 7.4): 0.40709263
• Log P: 1.9198235
• 摩尔折射率: 101.0015 cm^3
• 极化性: 39.62577 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: 3.22
• LOG S: -1.79
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4