1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2-methyl-2-(phenylamino)propan-1-one

• ChemBase编号: 586305
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: C(=O)(N1CCC2(N(CCN(C2)C)C)CC1)C(Nc1ccccc1)(C)C
• Canonical SMILES: CN1CCN(CC21CCN(CC2)C(=O)C(Nc1ccccc1)(C)C)C
• InChI: InChI=1S/C20H32N4O/c1-19(2,21-17-8-6-5-7-9-17)18(25)24-12-10-20(11-13-24)16-22(3)14-15-23(20)4/h5-9,21H,10-16H2,1-4H3
• InChIKey: RRIQZEUYWMTSEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2-methyl-2-(phenylamino)propan-1-one
• IUPAC传统名: 1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2-methyl-2-(phenylamino)propan-1-one
• 别名: N-[2-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undec-9-yl)-1,1-dimethyl-2-oxoethyl]aniline

理论计算性质

JChem

• Acid pKa: 15.927187
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8338413
• LogD (pH = 7.4): -0.23059443
• Log P: 1.3636413
• 摩尔折射率: 104.55 cm^3
• 极化性: 40.063873 Å^3
• 极化表面积: 38.82 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: 3
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.01
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 3