(3S,5S,9R)-5-[(quinolin-5-ylmethyl)amino]-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione

• ChemBase编号: 753247
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: N12C(=O)[C@@H]3N(C(=O)[C@@H]1C[C@@H](C2)NCc1c2c(nccc2)ccc1)CCC3
• Canonical SMILES: O=C1N2CCC[C@@H]2C(=O)N2[C@H]1C[C@@H](C2)NCc1cccc2c1cccn2
• InChI: InChI=1S/C20H22N4O2/c25-19-17-7-3-9-23(17)20(26)18-10-14(12-24(18)19)22-11-13-4-1-6-16-15(13)5-2-8-21-16/h1-2,4-6,8,14,17-18,22H,3,7,9-12H2/t14-,17+,18-/m0/s1
• InChIKey: DWHFIOWATRXRLW-QGTPRVQTSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S,9R)-5-[(quinolin-5-ylmethyl)amino]-1,7-diazatricyclo[7.3.0.0^3,^7]dodecane-2,8-dione
• IUPAC传统名: (3S,5S,9R)-5-[(quinolin-5-ylmethyl)amino]-1,7-diazatricyclo[7.3.0.0^3,^7]dodecane-2,8-dione
• 别名: (2S,5aR,10aS)-2-[(5-quinolinylmethyl)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: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5603712
• LogD (pH = 7.4): -1.1903774
• Log P: 0.53242195
• 摩尔折射率: 96.2569 cm^3
• 极化性: 38.95247 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -0.78
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3