1-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-3-(morpholin-4-yl)propan-1-one

• ChemBase编号: 399336
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: N1(C(=O)CCN2CCOCC2)CCC2(CC(CN(C2)C)c2ccccc2)CC1
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)C(=O)CCN1CCOCC1)c1ccccc1
• InChI: InChI=1S/C23H35N3O2/c1-24-18-21(20-5-3-2-4-6-20)17-23(19-24)8-11-26(12-9-23)22(27)7-10-25-13-15-28-16-14-25/h2-6,21H,7-19H2,1H3
• InChIKey: YKZZZHWUJUOAKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-3-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 1-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-3-(morpholin-4-yl)propan-1-one
• 别名: 2-methyl-9-[3-(4-morpholinyl)propanoyl]-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): -3.325741
• LogD (pH = 7.4): -0.49310976
• Log P: 1.6622949
• 摩尔折射率: 113.5654 cm^3
• 极化性: 44.32901 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: 2.33
• LOG S: -4.0
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4