1-cyclopentyl-4-{2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetyl}piperazin-2-one

• ChemBase编号: 604562
• 分子式: C17H27N7O2
• 平均质量: 361.44198
• 单一同位素质量: 361.22262314
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N1CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)C1CCCC1)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C17H27N7O2/c25-16(13-24-15(18-19-20-24)11-21-7-3-4-8-21)22-9-10-23(17(26)12-22)14-5-1-2-6-14/h14H,1-13H2
• InChIKey: YHMMNBVZHWXXCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-{2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetyl}piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-{2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetyl}piperazin-2-one
• 别名: 1-cyclopentyl-4-{[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.428175
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.7030398
• LogD (pH = 7.4): -0.8430733
• Log P: -0.80696505
• 摩尔折射率: 108.7899 cm^3
• 极化性: 36.687485 Å^3
• 极化表面积: 87.46 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: 7
• 质子供体: 0
• Log P: 1.56
• LOG S: 0.27
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5