N-[2-chloro-5-(methylcarbamoyl)phenyl]-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide

• ChemBase编号: 492360
• 分子式: C18H24ClN3O3
• 平均质量: 365.85446
• 单一同位素质量: 365.15061932
• SMILES: C(=O)(N1CC2(CCC1)CCOCC2)Nc1cc(C(=O)NC)ccc1Cl
• Canonical SMILES: CNC(=O)c1ccc(c(c1)NC(=O)N1CCCC2(C1)CCOCC2)Cl
• InChI: InChI=1S/C18H24ClN3O3/c1-20-16(23)13-3-4-14(19)15(11-13)21-17(24)22-8-2-5-18(12-22)6-9-25-10-7-18/h3-4,11H,2,5-10,12H2,1H3,(H,20,23)(H,21,24)
• InChIKey: VUDXKDJNRCJACM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-chloro-5-(methylcarbamoyl)phenyl]-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide
• IUPAC传统名: N-[2-chloro-5-(methylcarbamoyl)phenyl]-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide
• 别名: N-{2-chloro-5-[(methylamino)carbonyl]phenyl}-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.909467
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7739469
• LogD (pH = 7.4): 1.7739345
• Log P: 1.7739472
• 摩尔折射率: 98.732 cm^3
• 极化性: 36.92735 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.5
• LOG S: -3.15
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 2