4-{[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

• ChemBase编号: 351258
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: n12c(=O)cc(c3c1c(CCC2)ccc3)CN1C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1Cc1cc(=O)n2c3c1cccc3CCC2)N(C)C
• InChI: InChI=1S/C20H27N3O2/c1-21(2)16-10-17(13-24)22(12-16)11-15-9-19(25)23-8-4-6-14-5-3-7-18(15)20(14)23/h3,5,7,9,16-17,24H,4,6,8,10-13H2,1-2H3/t16-,17+/m1/s1
• InChIKey: ITFPAVYTAKMAEN-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• IUPAC传统名: 4-{[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• 别名: 7-{[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one

理论计算性质

JChem

• Acid pKa: 15.109137
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4070985
• LogD (pH = 7.4): -0.8614456
• Log P: 1.009547
• 摩尔折射率: 100.6374 cm^3
• 极化性: 38.619823 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.83
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 4