N-(1-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-methyl-1-oxopropan-2-yl)acetamide

• ChemBase编号: 782845
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: C(=O)(N1CCC2(CC(CN(C2)CC)c2ccccc2)CC1)C(NC(=O)C)(C)C
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)C(=O)C(NC(=O)C)(C)C)c1ccccc1
• InChI: InChI=1S/C23H35N3O2/c1-5-25-16-20(19-9-7-6-8-10-19)15-23(17-25)11-13-26(14-12-23)21(28)22(3,4)24-18(2)27/h6-10,20H,5,11-17H2,1-4H3,(H,24,27)
• InChIKey: FIWJKEWLQJROBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-methyl-1-oxopropan-2-yl)acetamide
• IUPAC传统名: N-(1-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-methyl-1-oxopropan-2-yl)acetamide
• 别名: N-[2-(2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)-1,1-dimethyl-2-oxoethyl]acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.798413
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4031638
• LogD (pH = 7.4): -0.19868067
• Log P: 2.005339
• 摩尔折射率: 113.1218 cm^3
• 极化性: 44.04461 Å^3
• 极化表面积: 52.65 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: 3.06
• LOG S: -4.62
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4