2-methoxy-1-[1-methyl-4-(3-phenylpropyl)-1,4,9-triazaspiro[5.5]undecan-9-yl]ethan-1-one

• ChemBase编号: 454705
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C12(N(CCN(C2)CCCc2ccccc2)C)CCN(C(=O)COC)CC1
• Canonical SMILES: COCC(=O)N1CCC2(CC1)CN(CCCc1ccccc1)CCN2C
• InChI: InChI=1S/C21H33N3O2/c1-22-15-16-23(12-6-9-19-7-4-3-5-8-19)18-21(22)10-13-24(14-11-21)20(25)17-26-2/h3-5,7-8H,6,9-18H2,1-2H3
• InChIKey: CRYRTCMCOQYEHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-[1-methyl-4-(3-phenylpropyl)-1,4,9-triazaspiro[5.5]undecan-9-yl]ethan-1-one
• IUPAC传统名: 2-methoxy-1-[1-methyl-4-(3-phenylpropyl)-1,4,9-triazaspiro[5.5]undecan-9-yl]ethanone
• 别名: 9-(methoxyacetyl)-1-methyl-4-(3-phenylpropyl)-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 19.835945
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8478909
• LogD (pH = 7.4): -0.4479596
• Log P: 1.4983397
• 摩尔折射率: 106.0721 cm^3
• 极化性: 41.3758 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.62
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6