1-methyl-5-[3-oxo-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-pyrrole-3-carbonitrile

• ChemBase编号: 793375
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(n(cc(c1)C#N)C)C(=O)N1CCC2(CN(C(=O)CC2)CC2OCCC2)CC1
• Canonical SMILES: N#Cc1cn(c(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1)C
• InChI: InChI=1S/C21H28N4O3/c1-23-13-16(12-22)11-18(23)20(27)24-8-6-21(7-9-24)5-4-19(26)25(15-21)14-17-3-2-10-28-17/h11,13,17H,2-10,14-15H2,1H3
• InChIKey: UCKIFZSGYWLILZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[3-oxo-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-pyrrole-3-carbonitrile
• IUPAC传统名: 1-methyl-5-[3-oxo-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carbonyl]pyrrole-3-carbonitrile
• 别名: 1-methyl-5-{[3-oxo-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undec-9-yl]carbonyl}-1H-pyrrole-3-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.65402776
• LogD (pH = 7.4): 0.6540281
• Log P: 0.6540281
• 摩尔折射率: 105.6012 cm^3
• 极化性: 40.002487 Å^3
• 极化表面积: 78.57 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: -1.12
• LOG S: -2.62
• 极化表面积: 78.57 Å^2
• 可自由旋转的化学键: 3