(3S,4R)-1-(7-fluoro-3-methyl-1H-indole-2-carbonyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine

• ChemBase编号: 761564
• 分子式: C19H26FN3O
• 平均质量: 331.4276432
• 单一同位素质量: 331.20599069
• SMILES: c1([nH]c2c(c1C)cccc2F)C(=O)N1C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1[nH]c2c(c1C)cccc2F
• InChI: InChI=1S/C19H26FN3O/c1-5-7-13-10-23(11-16(13)22(3)4)19(24)17-12(2)14-8-6-9-15(20)18(14)21-17/h6,8-9,13,16,21H,5,7,10-11H2,1-4H3/t13-,16-/m1/s1
• InChIKey: USUKJDQSKCLKOC-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(7-fluoro-3-methyl-1H-indole-2-carbonyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-(7-fluoro-3-methyl-1H-indole-2-carbonyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-[(7-fluoro-3-methyl-1H-indol-2-yl)carbonyl]-N,N-dimethyl-4-propyl-3-pyrrolidinamine

理论计算性质

JChem

• Acid pKa: 11.831227
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.05504115
• LogD (pH = 7.4): 1.6231983
• Log P: 3.281432
• 摩尔折射率: 95.3555 cm^3
• 极化性: 37.161377 Å^3
• 极化表面积: 39.34 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: 2
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.08
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 4