1-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 666600
• 分子式: C23H35N3O
• 平均质量: 369.5435
• 单一同位素质量: 369.27801276
• SMILES: N1(C(=O)CN2CCCC2)CCC2(CC(CN(C2)CC)c2ccccc2)CC1
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)C(=O)CN1CCCC1)c1ccccc1
• InChI: InChI=1S/C23H35N3O/c1-2-24-17-21(20-8-4-3-5-9-20)16-23(19-24)10-14-26(15-11-23)22(27)18-25-12-6-7-13-25/h3-5,8-9,21H,2,6-7,10-19H2,1H3
• InChIKey: WFFYXZHKBIWIMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-(pyrrolidin-1-yl)ethanone
• 别名: 2-ethyl-4-phenyl-9-(1-pyrrolidinylacetyl)-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.5247848
• LogD (pH = 7.4): -0.5507842
• Log P: 2.406388
• 摩尔折射率: 112.0811 cm^3
• 极化性: 43.65293 Å^3
• 极化表面积: 26.79 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: 0
• Log P: 3.78
• LOG S: -5.12
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4