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

• ChemBase编号: 686507
• 分子式: C11H20N6O
• 平均质量: 252.3161
• 单一同位素质量: 252.16985929
• SMILES: n1(nnnc1C)CC(=O)N1C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)Cn1nnnc1C
• InChI: InChI=1S/C11H20N6O/c1-3-4-9-5-16(6-10(9)12)11(18)7-17-8(2)13-14-15-17/h9-10H,3-7,12H2,1-2H3/t9-,10-/m0/s1
• InChIKey: RALAPWMGJGQWSV-UWVGGRQHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-(5-methyl-1,2,3,4-tetrazol-1-yl)ethanone
• 别名: (3R*,4S*)-1-[(5-methyl-1H-tetrazol-1-yl)acetyl]-4-propyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8661227
• LogD (pH = 7.4): -2.8683715
• Log P: -0.8861518
• 摩尔折射率: 79.8103 cm^3
• 极化性: 25.782164 Å^3
• 极化表面积: 89.93 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: 5
• 质子供体: 1
• Log P: -0.44
• LOG S: -1.98
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 4