1-(4-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethan-1-one

• ChemBase编号: 548452
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C19H30N4O2/c1-13-16(14(2)20-17(13)15(3)24)18(25)23-11-10-22(5)19(12-23)6-8-21(4)9-7-19/h20H,6-12H2,1-5H3
• InChIKey: QHLORZPOCMXUGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethanone
• 别名: 1-{4-[(1,9-dimethyl-1,4,9-triazaspiro[5.5]undec-4-yl)carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethanone

理论计算性质

JChem

• Acid pKa: 12.465795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0592842
• LogD (pH = 7.4): -1.2139261
• Log P: 0.33944812
• 摩尔折射率: 101.5506 cm^3
• 极化性: 38.15416 Å^3
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.71
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 2