N-cyclohexyl-8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide

• ChemBase编号: 756956
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)NC1CCCCC1)CCC2)CC1CC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)CC1CC1)NC1CCCCC1
• InChI: InChI=1S/C20H33N3O2/c24-18-9-11-20(15-23(18)13-16-7-8-16)10-4-12-22(14-20)19(25)21-17-5-2-1-3-6-17/h16-17H,1-15H2,(H,21,25)
• InChIKey: JDVDYGUALJVLOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide
• IUPAC传统名: N-cyclohexyl-8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide
• 别名: N-cyclohexyl-8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.451034
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9274896
• LogD (pH = 7.4): 1.9274929
• Log P: 1.927493
• 摩尔折射率: 97.797 cm^3
• 极化性: 38.20906 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.36
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3