1-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]-2-{[(2-fluorophenyl)methyl](methyl)amino}ethan-1-one

• ChemBase编号: 586333
• 分子式: C19H30FN3O
• 平均质量: 335.4594032
• 单一同位素质量: 335.23729082
• SMILES: N1(C(=O)CN(Cc2c(F)cccc2)C)C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: CN(Cc1ccccc1F)CC(=O)N1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C19H30FN3O/c1-14(2)16-11-23(12-18(16)21(3)4)19(24)13-22(5)10-15-8-6-7-9-17(15)20/h6-9,14,16,18H,10-13H2,1-5H3/t16-,18+/m0/s1
• InChIKey: HOEVAXROSKKDNX-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]-2-{[(2-fluorophenyl)methyl](methyl)amino}ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-(dimethylamino)-4-isopropylpyrrolidin-1-yl]-2-{[(2-fluorophenyl)methyl](methyl)amino}ethanone
• 别名: (3S*,4R*)-1-{[(2-fluorobenzyl)(methyl)amino]acetyl}-4-isopropyl-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7453003
• LogD (pH = 7.4): 0.6465377
• Log P: 2.3534951
• 摩尔折射率: 96.669 cm^3
• 极化性: 37.44666 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.1
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6