1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-4-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]butan-1-one

• ChemBase编号: 648279
• 分子式: C18H25FN6O
• 平均质量: 360.4291032
• 单一同位素质量: 360.20738767
• SMILES: n1c(nnn1CCCC(=O)N1C[C@@H]([C@H](C1)N)CCC)c1ccc(cc1)F
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)CCCn1nnc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C18H25FN6O/c1-2-4-14-11-24(12-16(14)20)17(26)5-3-10-25-22-18(21-23-25)13-6-8-15(19)9-7-13/h6-9,14,16H,2-5,10-12,20H2,1H3/t14-,16-/m0/s1
• InChIKey: MWYXQYSIOBGVED-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-4-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]butan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-4-[5-(4-fluorophenyl)-1,2,3,4-tetrazol-2-yl]butan-1-one
• 别名: (3R*,4S*)-1-{4-[5-(4-fluorophenyl)-2H-tetrazol-2-yl]butanoyl}-4-propylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.64777076
• LogD (pH = 7.4): 0.49153793
• Log P: 2.486946
• 摩尔折射率: 120.142 cm^3
• 极化性: 37.597656 Å^3
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.9
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 7