2-(3-{3-[3-(dimethylamino)pyrrolidin-1-yl]propyl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)pyridine-3-carbonitrile

• ChemBase编号: 778144
• 分子式: C22H32N6O2
• 平均质量: 412.52848
• 单一同位素质量: 412.25867429
• SMILES: C1(=O)N(CC2(O1)CCN(c1c(C#N)cccn1)CC2)CCCN1CC(CC1)N(C)C
• Canonical SMILES: N#Cc1cccnc1N1CCC2(CC1)OC(=O)N(C2)CCCN1CCC(C1)N(C)C
• InChI: InChI=1S/C22H32N6O2/c1-25(2)19-6-12-26(16-19)10-4-11-28-17-22(30-21(28)29)7-13-27(14-8-22)20-18(15-23)5-3-9-24-20/h3,5,9,19H,4,6-8,10-14,16-17H2,1-2H3
• InChIKey: SWLMTVMZOWLFGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{3-[3-(dimethylamino)pyrrolidin-1-yl]propyl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-(3-{3-[3-(dimethylamino)pyrrolidin-1-yl]propyl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)pyridine-3-carbonitrile
• 别名: 2-(3-{3-[3-(dimethylamino)pyrrolidin-1-yl]propyl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)nicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.6205285
• LogD (pH = 7.4): -1.214146
• Log P: 0.98485696
• 摩尔折射率: 117.1015 cm^3
• 极化性: 44.64421 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.51
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6