2-amino-1-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-methylpropan-1-one

• ChemBase编号: 402411
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: C(=O)(N1CCC2(CC(CN(C2)CC)c2ccccc2)CC1)C(N)(C)C
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)C(=O)C(N)(C)C)c1ccccc1
• InChI: InChI=1S/C21H33N3O/c1-4-23-15-18(17-8-6-5-7-9-17)14-21(16-23)10-12-24(13-11-21)19(25)20(2,3)22/h5-9,18H,4,10-16,22H2,1-3H3
• InChIKey: NTRMEDNYACUBLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-methylpropan-1-one
• IUPAC传统名: 2-amino-1-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-methylpropan-1-one
• 别名: 1-(2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)-2-methyl-1-oxo-2-propanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.0025635
• LogD (pH = 7.4): -1.270645
• Log P: 2.1864924
• 摩尔折射率: 103.678 cm^3
• 极化性: 40.698334 Å^3
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.31
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 3