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

• ChemBase编号: 626901
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: C(=O)(N1CCOCC1)CN1CCC2(CC(CN(C2)CC)c2ccccc2)CC1
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)CC(=O)N1CCOCC1)c1ccccc1
• InChI: InChI=1S/C23H35N3O2/c1-2-24-17-21(20-6-4-3-5-7-20)16-23(19-24)8-10-25(11-9-23)18-22(27)26-12-14-28-15-13-26/h3-7,21H,2,8-19H2,1H3
• InChIKey: WQLVDAHVBQAUMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.8070955
• LogD (pH = 7.4): -1.122
• Log P: 1.7820901
• 摩尔折射率: 113.6146 cm^3
• 极化性: 44.329006 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.82
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4