1-(2-oxo-2-{1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl}ethyl)piperidine-4-carboxamide

• ChemBase编号: 419371
• 分子式: C18H32N4O2
• 平均质量: 336.47228
• 单一同位素质量: 336.25252628
• SMILES: N1(C(=O)CN2CCC(C(=O)N)CC2)CC2(CC(C1)(CN(C2)C)C)C
• Canonical SMILES: CN1CC2(C)CN(CC(C1)(C2)C)C(=O)CN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C18H32N4O2/c1-17-9-18(2,11-20(3)10-17)13-22(12-17)15(23)8-21-6-4-14(5-7-21)16(19)24/h14H,4-13H2,1-3H3,(H2,19,24)
• InChIKey: NRLQWYMLNDNZCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-oxo-2-{1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl}ethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(2-oxo-2-{1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl}ethyl)piperidine-4-carboxamide
• 别名: 1-[2-oxo-2-(1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]non-3-yl)ethyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.174114
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.4952445
• LogD (pH = 7.4): -2.1787121
• Log P: -0.42317492
• 摩尔折射率: 94.7887 cm^3
• 极化性: 37.170055 Å^3
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.21
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 3