(3S,9R)-11-(3-methylbenzoyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione

• ChemBase编号: 617732
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: [C@H]12N(C(=O)[C@H]3N(C1=O)CCC3)CCN(C(=O)c1cc(ccc1)C)C2
• Canonical SMILES: Cc1cccc(c1)C(=O)N1CCN2[C@H](C1)C(=O)N1[C@H](C2=O)CCC1
• InChI: InChI=1S/C18H21N3O3/c1-12-4-2-5-13(10-12)16(22)19-8-9-21-15(11-19)18(24)20-7-3-6-14(20)17(21)23/h2,4-5,10,14-15H,3,6-9,11H2,1H3/t14-,15+/m0/s1
• InChIKey: OQEQRRKPPISMHA-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.334558
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.50810534
• LogD (pH = 7.4): 0.50810546
• Log P: 0.50810546
• 摩尔折射率: 88.465 cm^3
• 极化性: 33.609154 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.39
• LOG S: -0.46
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 1