(3S,4R)-1-(5-fluoropyridine-3-carbonyl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 564396
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: N1(C(=O)c2cc(F)cnc2)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1cncc(c1)F
• InChI: InChI=1S/C19H22FN3O2/c1-22(2)18-12-23(19(24)14-8-15(20)10-21-9-14)11-17(18)13-4-6-16(25-3)7-5-13/h4-10,17-18H,11-12H2,1-3H3/t17-,18+/m0/s1
• InChIKey: FDTZLZLQGGRDCU-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(5-fluoropyridine-3-carbonyl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-(5-fluoropyridine-3-carbonyl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-[(5-fluoro-3-pyridinyl)carbonyl]-4-(4-methoxyphenyl)-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2588885
• LogD (pH = 7.4): 0.4919401
• Log P: 1.6185704
• 摩尔折射率: 94.5496 cm^3
• 极化性: 35.88986 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 0.82
• LOG S: -2.4
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4