1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-{methyl[(4-methylphenyl)methyl]amino}ethan-1-one

• ChemBase编号: 756182
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: N1(C(=O)CN(Cc2ccc(cc2)C)C)CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN(CC(=O)N1CCN(C2(C1)CCN(CC2)C)C)Cc1ccc(cc1)C
• InChI: InChI=1S/C21H34N4O/c1-18-5-7-19(8-6-18)15-23(3)16-20(26)25-14-13-24(4)21(17-25)9-11-22(2)12-10-21/h5-8H,9-17H2,1-4H3
• InChIKey: WYKVWPOTMPHWSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-{methyl[(4-methylphenyl)methyl]amino}ethan-1-one
• IUPAC传统名: 1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-{methyl[(4-methylphenyl)methyl]amino}ethanone
• 别名: 2-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undec-4-yl)-N-methyl-N-(4-methylbenzyl)-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.2676444
• LogD (pH = 7.4): -0.56674415
• Log P: 1.3441513
• 摩尔折射率: 108.7329 cm^3
• 极化性: 42.21975 Å^3
• 极化表面积: 30.03 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: 3.1
• LOG S: -4.46
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 4