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

• ChemBase编号: 716375
• 分子式: C11H18N6O
• 平均质量: 250.30022
• 单一同位素质量: 250.15420923
• SMILES: n1(nnnc1C)CC(=O)N1C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)Cn1nnnc1C
• InChI: InChI=1S/C11H18N6O/c1-7-13-14-15-17(7)6-11(18)16-4-9(8-2-3-8)10(12)5-16/h8-10H,2-6,12H2,1H3/t9-,10+/m1/s1
• InChIKey: SAYHIGCBVVHENY-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-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-cyclopropylpyrrolidin-1-yl]-2-(5-methyl-1,2,3,4-tetrazol-1-yl)ethanone
• 别名: (3R*,4S*)-4-cyclopropyl-1-[(5-methyl-1H-tetrazol-1-yl)acetyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.4864416
• LogD (pH = 7.4): -3.482209
• Log P: -1.5074272
• 摩尔折射率: 77.9557 cm^3
• 极化性: 25.068691 Å^3
• 极化表面积: 89.93 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: 5
• 质子供体: 1
• Log P: -1.13
• LOG S: -1.37
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 3