9-[(2S)-2-(dimethylamino)-3-phenylpropanoyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 489804
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CC)CC1)[C@@H](N(C)C)Cc1ccccc1
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)[C@@H](N(C)C)Cc2ccccc2)CCC1=O
• InChI: InChI=1S/C22H33N3O2/c1-4-24-17-22(11-10-20(24)26)12-14-25(15-13-22)21(27)19(23(2)3)16-18-8-6-5-7-9-18/h5-9,19H,4,10-17H2,1-3H3/t19-/m0/s1
• InChIKey: RJBWOZNGFDKVNA-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2S)-2-(dimethylamino)-3-phenylpropanoyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2S)-2-(dimethylamino)-3-phenylpropanoyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(N,N-dimethyl-L-phenylalanyl)-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.28821513
• LogD (pH = 7.4): 1.3775766
• Log P: 1.7750041
• 摩尔折射率: 108.7119 cm^3
• 极化性: 42.27955 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 2.63
• LOG S: -4.16
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5