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

• ChemBase编号: 504592
• 分子式: C20H28N8O2
• 平均质量: 412.48872
• 单一同位素质量: 412.23352218
• SMILES: n1(c(nnn1)CN1C[C@H](O[C@H](C1)C)C)CC(=O)NCCCn1ncc2c1cccc2
• Canonical SMILES: O=C(Cn1nnnc1CN1C[C@H](C)O[C@@H](C1)C)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C20H28N8O2/c1-15-11-26(12-16(2)30-15)13-19-23-24-25-28(19)14-20(29)21-8-5-9-27-18-7-4-3-6-17(18)10-22-27/h3-4,6-7,10,15-16H,5,8-9,11-14H2,1-2H3,(H,21,29)/t15-,16+
• InChIKey: IUXPIRLCCVYMTG-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-[3-(1H-indazol-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-[3-(indazol-1-yl)propyl]acetamide
• 别名: 2-(5-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-1H-tetrazol-1-yl)-N-[3-(1H-indazol-1-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.157752
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.124859355
• LogD (pH = 7.4): 0.18424766
• Log P: 0.18505983
• 摩尔折射率: 136.3054 cm^3
• 极化性: 44.100986 Å^3
• 极化表面积: 102.99 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: 9
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.19
• 极化表面积: 102.99 Å^2
• 可自由旋转的化学键: 8