4-({1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}methyl)-1,5-dimethyl-1H-pyrrole-2-carbonitrile

• ChemBase编号: 498974
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: N#Cc1cc(c(n1C)C)CN1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C19H29N5O/c1-15-16(11-17(12-20)23(15)4)13-24-10-9-22(3)19(14-24)6-5-18(25)21(2)8-7-19/h11H,5-10,13-14H2,1-4H3
• InChIKey: OBLNLUQAKCZEAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}methyl)-1,5-dimethyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-({1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}methyl)-1,5-dimethylpyrrole-2-carbonitrile
• 别名: 4-[(1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl)methyl]-1,5-dimethyl-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6096137
• LogD (pH = 7.4): -0.98312515
• Log P: 0.55701834
• 摩尔折射率: 100.6659 cm^3
• 极化性: 38.293472 Å^3
• 极化表面积: 55.51 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: 0
• Log P: 0.29
• LOG S: -3.53
• 极化表面积: 55.51 Å^2
• 可自由旋转的化学键: 2