1-[(3S)-3-ethylmorpholin-4-yl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 860115
• 分子式: C11H19N5O2
• 平均质量: 253.30086
• 单一同位素质量: 253.15387487
• SMILES: n1nn(c(n1)C)CCC(=O)N1[C@H](COCC1)CC
• Canonical SMILES: CC[C@H]1COCCN1C(=O)CCn1nnnc1C
• InChI: InChI=1S/C11H19N5O2/c1-3-10-8-18-7-6-15(10)11(17)4-5-16-9(2)12-13-14-16/h10H,3-8H2,1-2H3/t10-/m0/s1
• InChIKey: XGSJXPIMOGHIGH-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S)-3-ethylmorpholin-4-yl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(3S)-3-ethylmorpholin-4-yl]-3-(5-methyl-1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: (3S)-3-ethyl-4-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4482217
• LogD (pH = 7.4): -0.44822103
• Log P: -0.44822103
• 摩尔折射率: 78.3922 cm^3
• 极化性: 24.989235 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.07
• LOG S: -2.3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4