(3S,4R)-1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 526635
• 分子式: C19H28FN3
• 平均质量: 317.4441232
• 单一同位素质量: 317.22672613
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)CN1C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: Fc1ccc2c(c1)cc(n2C)CN1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C19H28FN3/c1-13(2)17-11-23(12-19(17)21(3)4)10-16-9-14-8-15(20)6-7-18(14)22(16)5/h6-9,13,17,19H,10-12H2,1-5H3/t17-,19+/m0/s1
• InChIKey: JSQOEWSYNKMQEA-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-[(5-fluoro-1-methylindol-2-yl)methyl]-4-isopropyl-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-4-isopropyl-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.40011397
• LogD (pH = 7.4): 0.9741581
• Log P: 3.4775414
• 摩尔折射率: 94.8295 cm^3
• 极化性: 37.706985 Å^3
• 极化表面积: 11.41 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: 0
• Log P: 3.29
• LOG S: -3.32
• 极化表面积: 11.41 Å^2
• 可自由旋转的化学键: 4