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

• ChemBase编号: 698172
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: N1(C(=O)Cn2nnnc2)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)Cn1cnnn1
• InChI: InChI=1S/C16H22N6O2/c1-20(2)15-9-21(16(23)10-22-11-17-18-19-22)8-14(15)12-4-6-13(24-3)7-5-12/h4-7,11,14-15H,8-10H2,1-3H3/t14-,15+/m0/s1
• InChIKey: HNMPKJNEXLLSDU-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)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-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: (3S*,4R*)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(1H-tetrazol-1-ylacetyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.9843838
• LogD (pH = 7.4): -1.233646
• Log P: -0.10659281
• 摩尔折射率: 102.7951 cm^3
• 极化性: 34.270836 Å^3
• 极化表面积: 76.38 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: 6
• 质子供体: 0
• Log P: 0.37
• LOG S: -1.93
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5