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

• ChemBase编号: 651641
• 分子式: C18H33N7O2
• 平均质量: 379.50032
• 单一同位素质量: 379.26957333
• SMILES: n1(c(nnn1)CN1C[C@@H](O[C@@H](C1)C)C)CC(=O)N(CCCN1CCCC1)C
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1nnnn1CC(=O)N(CCCN1CCCC1)C
• InChI: InChI=1S/C18H33N7O2/c1-15-11-24(12-16(2)27-15)13-17-19-20-21-25(17)14-18(26)22(3)7-6-10-23-8-4-5-9-23/h15-16H,4-14H2,1-3H3/t15-,16+
• InChIKey: RAXJROQLTHALCD-IYBDPMFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -3.804464
• LogD (pH = 7.4): -2.3236902
• Log P: -0.41528094
• 摩尔折射率: 117.4421 cm^3
• 极化性: 40.225998 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.2
• LOG S: 0.32
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 8