(3S,4R)-1-[1-(7-fluoroquinazolin-2-yl)piperidin-4-yl]-N,N-dimethyl-4-propylpyrrolidin-3-amine

• ChemBase编号: 740638
• 分子式: C22H32FN5
• 平均质量: 385.5213832
• 单一同位素质量: 385.26417427
• SMILES: c1(nc2c(cn1)ccc(c2)F)N1CCC(N2C[C@H]([C@@H](C2)CCC)N(C)C)CC1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C1CCN(CC1)c1ncc2c(n1)cc(cc2)F
• InChI: InChI=1S/C22H32FN5/c1-4-5-17-14-28(15-21(17)26(2)3)19-8-10-27(11-9-19)22-24-13-16-6-7-18(23)12-20(16)25-22/h6-7,12-13,17,19,21H,4-5,8-11,14-15H2,1-3H3/t17-,21-/m1/s1
• InChIKey: PRTDERZIEMPCNY-DYESRHJHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[1-(7-fluoroquinazolin-2-yl)piperidin-4-yl]-N,N-dimethyl-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-[1-(7-fluoroquinazolin-2-yl)piperidin-4-yl]-N,N-dimethyl-4-propylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-[1-(7-fluoroquinazolin-2-yl)piperidin-4-yl]-N,N-dimethyl-4-propylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.45267957
• LogD (pH = 7.4): 0.93521565
• Log P: 3.7167077
• 摩尔折射率: 113.0467 cm^3
• 极化性: 44.22032 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.76
• LOG S: -4.21
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5