(3S,4R)-1-(3-fluoropyridine-4-carbonyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

• ChemBase编号: 411426
• 分子式: C19H22FN3O
• 平均质量: 327.3958832
• 单一同位素质量: 327.17469056
• SMILES: N1(C(=O)c2c(F)cncc2)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: CN([C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)c1ccncc1F)C
• InChI: InChI=1S/C19H22FN3O/c1-13-4-6-14(7-5-13)16-11-23(12-18(16)22(2)3)19(24)15-8-9-21-10-17(15)20/h4-10,16,18H,11-12H2,1-3H3/t16-,18+/m0/s1
• InChIKey: YGJQNXVSKWQKTD-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(3-fluoropyridine-4-carbonyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-(3-fluoropyridine-4-carbonyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-1-(3-fluoroisonicotinoyl)-N,N-dimethyl-4-(4-methylphenyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6203087
• LogD (pH = 7.4): 1.1230835
• Log P: 2.289663
• 摩尔折射率: 93.1276 cm^3
• 极化性: 35.122078 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 0.65
• LOG S: -2.14
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3