1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2-(1H-pyrrol-1-yl)pentan-1-one

• ChemBase编号: 581365
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: C(=O)(N1CCC2(N(CCN(C2)C)C)CC1)C(n1cccc1)CCC
• Canonical SMILES: CCCC(C(=O)N1CCC2(CC1)CN(C)CCN2C)n1cccc1
• InChI: InChI=1S/C19H32N4O/c1-4-7-17(22-10-5-6-11-22)18(24)23-12-8-19(9-13-23)16-20(2)14-15-21(19)3/h5-6,10-11,17H,4,7-9,12-16H2,1-3H3
• InChIKey: DFTGTXNJVQYXFM-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-(1H-pyrrol-1-yl)pentan-1-one
• IUPAC传统名: 1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2-(pyrrol-1-yl)pentan-1-one
• 别名: 1,4-dimethyl-9-[2-(1H-pyrrol-1-yl)pentanoyl]-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.468527
• LogD (pH = 7.4): 0.1345154
• Log P: 1.7287486
• 摩尔折射率: 98.4234 cm^3
• 极化性: 38.466244 Å^3
• 极化表面积: 31.72 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: 3
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.39
• 极化表面积: 31.72 Å^2
• 可自由旋转的化学键: 4