4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

• ChemBase编号: 624011
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: n12c(=O)cc(c3c1c(CCC2)ccc3)CN1C[C@H]2N[C@@H](CC1)CC2
• Canonical SMILES: O=c1cc(CN2CC[C@@H]3N[C@H](C2)CC3)c2c3n1CCCc3ccc2
• InChI: InChI=1S/C20H25N3O/c24-19-11-15(12-22-10-8-16-6-7-17(13-22)21-16)18-5-1-3-14-4-2-9-23(19)20(14)18/h1,3,5,11,16-17,21H,2,4,6-10,12-13H2/t16-,17+/m1/s1
• InChIKey: ORPIFKUQNDRRKJ-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl]-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• IUPAC传统名: 4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl]-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• 别名: 7-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-3-ylmethyl]-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.186606
• LogD (pH = 7.4): -1.3805135
• Log P: 1.7223985
• 摩尔折射率: 96.5914 cm^3
• 极化性: 37.281113 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.14
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 2