1-(azepan-1-yl)-2-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]ethane-1,2-dione

• ChemBase编号: 651493
• 分子式: C15H27N3O3
• 平均质量: 297.39318
• 单一同位素质量: 297.20524174
• SMILES: N1(C(=O)C(=O)N2CCCCCC2)C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)C(=O)N1CCCCCC1)N(C)C
• InChI: InChI=1S/C15H27N3O3/c1-16(2)12-9-13(11-19)18(10-12)15(21)14(20)17-7-5-3-4-6-8-17/h12-13,19H,3-11H2,1-2H3/t12-,13+/m1/s1
• InChIKey: RNQZKOFUMDEJGD-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azepan-1-yl)-2-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]ethane-1,2-dione
• IUPAC传统名: 1-(azepan-1-yl)-2-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]ethane-1,2-dione
• 别名: [(2S,4R)-1-[azepan-1-yl(oxo)acetyl]-4-(dimethylamino)pyrrolidin-2-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.090776
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9809723
• LogD (pH = 7.4): -1.2068619
• Log P: -0.3514863
• 摩尔折射率: 80.961 cm^3
• 极化性: 31.491812 Å^3
• 极化表面积: 64.09 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: 1.42
• LOG S: -2.58
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3