N-ethyl-3-{2-ethyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}propanamide

• ChemBase编号: 597278
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(CCC(=O)NCC)CC2)CC
• Canonical SMILES: CCNC(=O)CCN1CCC2(CC1)CN(CC)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C22H33N3O2/c1-3-23-20(26)10-13-24-14-11-22(12-15-24)16-19(18-8-6-5-7-9-18)21(27)25(4-2)17-22/h5-9,19H,3-4,10-17H2,1-2H3,(H,23,26)
• InChIKey: ZKBXFUUHVAPFIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-{2-ethyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}propanamide
• IUPAC传统名: N-ethyl-3-{2-ethyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}propanamide
• 别名: N-ethyl-3-(2-ethyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.944851
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7174646
• LogD (pH = 7.4): -0.26898345
• Log P: 1.5968485
• 摩尔折射率: 108.8198 cm^3
• 极化性: 42.278072 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.83
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6