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

• ChemBase编号: 781519
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: N1(CC(CC2(C1)CCN(CCC(=O)NC)CC2)c1ccccc1)CC
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)CCC(=O)NC)c1ccccc1
• InChI: InChI=1S/C21H33N3O/c1-3-23-16-19(18-7-5-4-6-8-18)15-21(17-23)10-13-24(14-11-21)12-9-20(25)22-2/h4-8,19H,3,9-17H2,1-2H3,(H,22,25)
• InChIKey: BPNKZWNKOSJHSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.973955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.485799
• LogD (pH = 7.4): -1.8324093
• Log P: 2.0139272
• 摩尔折射率: 104.3428 cm^3
• 极化性: 40.698334 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.04
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5