2-(3-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}piperidin-1-yl)acetamide

• ChemBase编号: 438704
• 分子式: C18H33N5O2
• 平均质量: 351.48692
• 单一同位素质量: 351.26342532
• SMILES: N1(C(=O)C2CN(CC(=O)N)CCC2)CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)C1CCCN(C1)CC(=O)N
• InChI: InChI=1S/C18H33N5O2/c1-20-8-5-18(6-9-20)14-23(11-10-21(18)2)17(25)15-4-3-7-22(12-15)13-16(19)24/h15H,3-14H2,1-2H3,(H2,19,24)
• InChIKey: ZIQACCOEVGAFAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}piperidin-1-yl)acetamide
• IUPAC传统名: 2-(3-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}piperidin-1-yl)acetamide
• 别名: 2-{3-[(1,9-dimethyl-1,4,9-triazaspiro[5.5]undec-4-yl)carbonyl]piperidin-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.931489
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -7.3579493
• LogD (pH = 7.4): -3.444666
• Log P: -1.4716678
• 摩尔折射率: 99.1292 cm^3
• 极化性: 38.698414 Å^3
• 极化表面积: 73.12 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: 5
• 质子供体: 1
• Log P: 0.07
• LOG S: -3.13
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 3