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

• ChemBase编号: 430743
• 分子式: C18H24N6O4
• 平均质量: 388.42096
• 单一同位素质量: 388.18590328
• SMILES: n1(c(nnn1)CN1C[C@@H](O[C@@H](C1)C)C)CC(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Cn1nnnc1CN1C[C@H](C)O[C@@H](C1)C)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H24N6O4/c1-12-7-23(8-13(2)28-12)9-17-20-21-22-24(17)10-18(25)19-6-14-3-4-15-16(5-14)27-11-26-15/h3-5,12-13H,6-11H2,1-2H3,(H,19,25)/t12-,13+
• InChIKey: CJKJLAOTGQWGOX-BETUJISGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.587915
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.16416103
• LogD (pH = 7.4): 0.22353584
• Log P: 0.22434787
• 摩尔折射率: 112.4994 cm^3
• 极化性: 38.6524 Å^3
• 极化表面积: 103.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: 0.75
• LOG S: -1.63
• 极化表面积: 103.63 Å^2
• 可自由旋转的化学键: 6