1-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 563844
• 分子式: C12H22N6O
• 平均质量: 266.34268
• 单一同位素质量: 266.18550935
• SMILES: N1(C(=O)Cn2nnnc2)C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)C(=O)Cn1cnnn1)C
• InChI: InChI=1S/C12H22N6O/c1-9(2)10-5-17(6-11(10)16(3)4)12(19)7-18-8-13-14-15-18/h8-11H,5-7H2,1-4H3/t10-,11+/m0/s1
• InChIKey: MINKDTHDJSIHEC-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-(dimethylamino)-4-isopropylpyrrolidin-1-yl]-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: (3S*,4R*)-4-isopropyl-N,N-dimethyl-1-(1H-tetrazol-1-ylacetyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.5849333
• LogD (pH = 7.4): -2.024734
• Log P: -0.35113776
• 摩尔折射率: 85.3865 cm^3
• 极化性: 27.690876 Å^3
• 极化表面积: 67.15 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: 0
• Log P: 0.08
• LOG S: -2.52
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4