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

• ChemBase编号: 838650
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: C(=O)(N1CCOCC1)CN1CCC2(CC(CN(C2)C)c2ccccc2)CC1
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)CC(=O)N1CCOCC1)c1ccccc1
• InChI: InChI=1S/C22H33N3O2/c1-23-16-20(19-5-3-2-4-6-19)15-22(18-23)7-9-24(10-8-22)17-21(26)25-11-13-27-14-12-25/h2-6,20H,7-18H2,1H3
• InChIKey: HXNXMSHKKMLBBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-1-(morpholin-4-yl)ethanone
• 别名: 2-methyl-9-[2-(4-morpholinyl)-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): -4.1318073
• LogD (pH = 7.4): -1.2539047
• Log P: 1.4252821
• 摩尔折射率: 108.866 cm^3
• 极化性: 42.485653 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.27
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3