N-benzyl-N-[2-(dimethylamino)ethyl]-2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase编号: 509987
• 分子式: C21H33N7O2
• 平均质量: 415.53242
• 单一同位素质量: 415.26957333
• SMILES: n1(c(nnn1)CN1C[C@@H](O[C@@H](C1)C)C)CC(=O)N(Cc1ccccc1)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)Cn1nnnc1CN1C[C@H](C)O[C@@H](C1)C)Cc1ccccc1)C
• InChI: InChI=1S/C21H33N7O2/c1-17-12-26(13-18(2)30-17)15-20-22-23-24-28(20)16-21(29)27(11-10-25(3)4)14-19-8-6-5-7-9-19/h5-9,17-18H,10-16H2,1-4H3/t17-,18+
• InChIKey: YQPNDALAFJCEMY-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-[2-(dimethylamino)ethyl]-2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC传统名: N-benzyl-N-[2-(dimethylamino)ethyl]-2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1,2,3,4-tetrazol-1-yl)acetamide
• 别名: N-benzyl-N-[2-(dimethylamino)ethyl]-2-(5-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-1H-tetrazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.070977
• LogD (pH = 7.4): -0.2562059
• Log P: 0.843435
• 摩尔折射率: 129.6483 cm^3
• 极化性: 44.998047 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.16
• LOG S: 0.63
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 8