ethyl 2-(4-{2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetyl}morpholin-3-yl)acetate

• ChemBase编号: 571171
• 分子式: C16H26N6O4
• 平均质量: 366.41544
• 单一同位素质量: 366.20155334
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N1C(CC(=O)OCC)COCC1
• Canonical SMILES: CCOC(=O)CC1COCCN1C(=O)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C16H26N6O4/c1-2-26-16(24)9-13-12-25-8-7-21(13)15(23)11-22-14(17-18-19-22)10-20-5-3-4-6-20/h13H,2-12H2,1H3
• InChIKey: QLCYGHOOQXYRKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(4-{2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetyl}morpholin-3-yl)acetate
• IUPAC传统名: ethyl 2-(4-{2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetyl}morpholin-3-yl)acetate
• 别名: ethyl (4-{[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetyl}-3-morpholinyl)acetate

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.9456447
• LogD (pH = 7.4): -1.0856783
• Log P: -1.0495701
• 摩尔折射率: 105.6919 cm^3
• 极化性: 35.88739 Å^3
• 极化表面积: 102.68 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: 0
• Log P: 0.71
• LOG S: 0.2
• 极化表面积: 102.68 Å^2
• 可自由旋转的化学键: 6