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

• ChemBase编号: 721021
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N12C(=O)[C@H]3N(C(=O)[C@@H]1C[C@@H](C2)NCc1c(ccc(c1)C)C)CCC3
• Canonical SMILES: Cc1ccc(c(c1)CN[C@H]1C[C@@H]2N(C1)C(=O)[C@H]1N(C2=O)CCC1)C
• InChI: InChI=1S/C19H25N3O2/c1-12-5-6-13(2)14(8-12)10-20-15-9-17-19(24)21-7-3-4-16(21)18(23)22(17)11-15/h5-6,8,15-17,20H,3-4,7,9-11H2,1-2H3/t15-,16-,17-/m0/s1
• InChIKey: RBCIWAVAYJJXKF-ULQDDVLXSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S,9S)-5-{[(2,5-dimethylphenyl)methyl]amino}-1,7-diazatricyclo[7.3.0.0^3,^7]dodecane-2,8-dione
• IUPAC传统名: (3S,5S,9S)-5-{[(2,5-dimethylphenyl)methyl]amino}-1,7-diazatricyclo[7.3.0.0^3,^7]dodecane-2,8-dione
• 别名: (2S,5aS,10aS)-2-[(2,5-dimethylbenzyl)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): -1.6399246
• LogD (pH = 7.4): -0.17385982
• Log P: 1.40161
• 摩尔折射率: 92.418 cm^3
• 极化性: 35.86918 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.34
• LOG S: -1.06
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3