2-(3-{2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-6-methylpyridine-3-carbonitrile

• ChemBase编号: 440286
• 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)ccc(n1)C)CC2)CCN1CC(CC1)N(C)C
• Canonical SMILES: N#Cc1ccc(nc1N1CCC2(CC1)OC(=O)N(C2)CCN1CCC(C1)N(C)C)C
• InChI: InChI=1S/C22H32N6O2/c1-17-4-5-18(14-23)20(24-17)27-10-7-22(8-11-27)16-28(21(29)30-22)13-12-26-9-6-19(15-26)25(2)3/h4-5,19H,6-13,15-16H2,1-3H3
• InChIKey: HWYDWLWNRFQXEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-6-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-(3-{2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-6-methylpyridine-3-carbonitrile
• 别名: 2-(3-{2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)-6-methylnicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.3985195
• LogD (pH = 7.4): -1.0318439
• Log P: 1.0562674
• 摩尔折射率: 116.8276 cm^3
• 极化性: 44.56848 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.46
• LOG S: -2.71
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5