[(3R,4R)-4-[(dimethylamino)methyl]-1-(7-fluoro-3-methyl-1H-indole-2-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 615014
• 分子式: C18H24FN3O2
• 平均质量: 333.4004632
• 单一同位素质量: 333.18525524
• SMILES: c1([nH]c2c(c1C)cccc2F)C(=O)N1C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)c1[nH]c2c(c1C)cccc2F
• InChI: InChI=1S/C18H24FN3O2/c1-11-14-5-4-6-15(19)17(14)20-16(11)18(24)22-8-12(7-21(2)3)13(9-22)10-23/h4-6,12-13,20,23H,7-10H2,1-3H3/t12-,13-/m1/s1
• InChIKey: PPLLVHQIDUGCOT-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-(7-fluoro-3-methyl-1H-indole-2-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-(7-fluoro-3-methyl-1H-indole-2-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[(7-fluoro-3-methyl-1H-indol-2-yl)carbonyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• 极化性: 35.94334 Å^3
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.83306
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.2930725
• LogD (pH = 7.4): -0.81034726
• Log P: 1.0003705
• 摩尔折射率: 93.0222 cm^3

Provided by Chembridge

• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: -0.54
• LOG S: -2.48