1-cyclohexyl-4-[2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetyl]piperazin-2-one

• ChemBase编号: 493722
• 分子式: C20H33N7O3
• 平均质量: 419.52112
• 单一同位素质量: 419.26448795
• SMILES: n1(c(nnn1)CN1C[C@@H](O[C@@H](C1)C)C)CC(=O)N1CC(=O)N(CC1)C1CCCCC1
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1nnnn1CC(=O)N1CCN(C(=O)C1)C1CCCCC1
• InChI: InChI=1S/C20H33N7O3/c1-15-10-24(11-16(2)30-15)12-18-21-22-23-27(18)14-19(28)25-8-9-26(20(29)13-25)17-6-4-3-5-7-17/h15-17H,3-14H2,1-2H3/t15-,16+
• InChIKey: RIPZMWLRGBEZMS-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-[2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetyl]piperazin-2-one
• IUPAC传统名: 1-cyclohexyl-4-[2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1,2,3,4-tetrazol-1-yl)acetyl]piperazin-2-one
• 别名: 1-cyclohexyl-4-[(5-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-1H-tetrazol-1-yl)acetyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.428175
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.21373022
• LogD (pH = 7.4): -0.15435623
• Log P: -0.15354423
• 摩尔折射率: 123.762 cm^3
• 极化性: 42.909843 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.26
• LOG S: -0.32
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 5