2-{4-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]piperidin-1-yl}acetamide

• ChemBase编号: 509661
• 分子式: C23H40N4O2
• 平均质量: 404.5893
• 单一同位素质量: 404.31512654
• SMILES: N1(C(=O)C2CCN(CC(=O)N)CC2)CC2(CN(CC3CCCCC3)CCC2)CC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)N1CCC2(C1)CCCN(C2)CC1CCCCC1
• InChI: InChI=1S/C23H40N4O2/c24-21(28)16-25-12-7-20(8-13-25)22(29)27-14-10-23(18-27)9-4-11-26(17-23)15-19-5-2-1-3-6-19/h19-20H,1-18H2,(H2,24,28)
• InChIKey: ZHMPHNVIBABZDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{4-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]piperidin-1-yl}acetamide
• 别名: 2-(4-{[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.977279
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9615936
• LogD (pH = 7.4): -1.6189613
• Log P: 1.2367959
• 摩尔折射率: 116.419 cm^3
• 极化性: 45.64523 Å^3
• 极化表面积: 69.88 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: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -1.19
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 5