4-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-9,10-dihydroacridin-9-one

• ChemBase编号: 465797
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: N1(C(=O)c2c3[nH]c4c(c(=O)c3ccc2)cccc4)C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)c1cccc2c1[nH]c1ccccc1c2=O)N(C)C
• InChI: InChI=1S/C21H23N3O3/c1-23(2)13-10-14(12-25)24(11-13)21(27)17-8-5-7-16-19(17)22-18-9-4-3-6-15(18)20(16)26/h3-9,13-14,25H,10-12H2,1-2H3,(H,22,26)/t13-,14+/m1/s1
• InChIKey: KUPNLACGMBXDLA-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-9,10-dihydroacridin-9-one
• IUPAC传统名: 4-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-10H-acridin-9-one
• 别名: 4-{[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}acridin-9(10H)-one

理论计算性质

JChem

• Acid pKa: 14.5552225
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5663338
• LogD (pH = 7.4): 2.2948494
• Log P: 2.8337827
• 摩尔折射率: 104.4817 cm^3
• 极化性: 39.52555 Å^3
• 极化表面积: 72.88 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: 2
• Log P: 0.56
• LOG S: -2.34
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 3