1-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carbonyl}cyclopropane-1-carboxamide

• ChemBase编号: 792481
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: C1(C(=O)N2CCC3(CC(CN(C3)CC)c3ccccc3)CC2)(CC1)C(=O)N
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)C(=O)C1(CC1)C(=O)N)c1ccccc1
• InChI: InChI=1S/C22H31N3O2/c1-2-24-15-18(17-6-4-3-5-7-17)14-21(16-24)10-12-25(13-11-21)20(27)22(8-9-22)19(23)26/h3-7,18H,2,8-16H2,1H3,(H2,23,26)
• InChIKey: UKXALIXTSRKLSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carbonyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carbonyl}cyclopropane-1-carboxamide
• 别名: 1-[(2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)carbonyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.8946905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5788546
• LogD (pH = 7.4): -0.37438604
• Log P: 1.8296525
• 摩尔折射率: 106.5507 cm^3
• 极化性: 41.472034 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.29
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4