1-(3-cyclohexylpyrrolidin-1-yl)-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butan-1-one

• ChemBase编号: 605884
• 分子式: C20H34N6O2
• 平均质量: 390.52296
• 单一同位素质量: 390.27432436
• SMILES: c1(n(nnn1)CCCC(=O)N1CC(CC1)C1CCCCC1)CN1CCOCC1
• Canonical SMILES: O=C(N1CCC(C1)C1CCCCC1)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C20H34N6O2/c27-20(25-10-8-18(15-25)17-5-2-1-3-6-17)7-4-9-26-19(21-22-23-26)16-24-11-13-28-14-12-24/h17-18H,1-16H2
• InChIKey: ZIRCWPCDURVUBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyclohexylpyrrolidin-1-yl)-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butan-1-one
• IUPAC传统名: 1-(3-cyclohexylpyrrolidin-1-yl)-4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]butan-1-one
• 别名: 4-({1-[4-(3-cyclohexyl-1-pyrrolidinyl)-4-oxobutyl]-1H-tetrazol-5-yl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1169208
• LogD (pH = 7.4): 1.1645373
• Log P: 1.1651794
• 摩尔折射率: 120.7964 cm^3
• 极化性: 41.64809 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.8
• LOG S: -1.75
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7