3-[(dimethylamino)methyl]-1-(5-fluoro-3-methyl-1H-indole-2-carbonyl)pyrrolidin-3-ol

• ChemBase编号: 334286
• 分子式: C17H22FN3O2
• 平均质量: 319.3738832
• 单一同位素质量: 319.16960518
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)C(=O)N1CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)c1[nH]c2c(c1C)cc(cc2)F)C
• InChI: InChI=1S/C17H22FN3O2/c1-11-13-8-12(18)4-5-14(13)19-15(11)16(22)21-7-6-17(23,10-21)9-20(2)3/h4-5,8,19,23H,6-7,9-10H2,1-3H3
• InChIKey: JCRLFFHNMIUMKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-(5-fluoro-3-methyl-1H-indole-2-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-(5-fluoro-3-methyl-1H-indole-2-carbonyl)pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[(5-fluoro-3-methyl-1H-indol-2-yl)carbonyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.419256
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.0493782
• LogD (pH = 7.4): -0.4514663
• Log P: 1.1466378
• 摩尔折射率: 87.919 cm^3
• 极化性: 34.09821 Å^3
• 极化表面积: 59.57 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: 3
• 质子供体: 2
• Log P: -0.45
• LOG S: -2.46
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 3