1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-(dimethylamino)-2-(3-methylphenyl)ethan-1-one

• ChemBase编号: 768061
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: N1(C(=O)C(c2cc(ccc2)C)N(C)C)CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)C(c1cccc(c1)C)N(C)C
• InChI: InChI=1S/C21H34N4O/c1-17-7-6-8-18(15-17)19(22(2)3)20(26)25-14-13-24(5)21(16-25)9-11-23(4)12-10-21/h6-8,15,19H,9-14,16H2,1-5H3
• InChIKey: DFXLKOPBZAQHAB-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-(dimethylamino)-2-(3-methylphenyl)ethan-1-one
• IUPAC传统名: 1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-(dimethylamino)-2-(3-methylphenyl)ethanone
• 别名: 2-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undec-4-yl)-N,N-dimethyl-1-(3-methylphenyl)-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.9782305
• LogD (pH = 7.4): -0.3355149
• Log P: 1.5561075
• 摩尔折射率: 108.4782 cm^3
• 极化性: 42.217995 Å^3
• 极化表面积: 30.03 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: 3.07
• LOG S: -4.44
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 3