1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 342347
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N1C(c2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1C1CCCN1C(=O)Cn1nnnc1CN(C(C)C)C
• InChI: InChI=1S/C19H28N6O2/c1-14(2)23(3)12-18-20-21-22-25(18)13-19(26)24-11-7-9-16(24)15-8-5-6-10-17(15)27-4/h5-6,8,10,14,16H,7,9,11-13H2,1-4H3
• InChIKey: BGEOMQIBVROVID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone
• 别名: N-[(1-{2-[2-(2-methoxyphenyl)-1-pyrrolidinyl]-2-oxoethyl}-1H-tetrazol-5-yl)methyl]-N-methyl-2-propanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.23642565
• LogD (pH = 7.4): 1.2380626
• Log P: 1.2914171
• 摩尔折射率: 116.5589 cm^3
• 极化性: 39.77611 Å^3
• 极化表面积: 76.38 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: 7
• 质子供体: 0
• Log P: 1.45
• LOG S: -1.56
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5