3-{2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl}-8-(4-methyl-1H-imidazole-5-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 742339
• 分子式: C20H32N6O3
• 平均质量: 404.50648
• 单一同位素质量: 404.25358891
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)CCN3CC(CC3)N(C)C)CC2)c(nc[nH]1)C
• Canonical SMILES: CN(C1CCN(C1)CCN1CC2(OC1=O)CCN(CC2)C(=O)c1[nH]cnc1C)C
• InChI: InChI=1S/C20H32N6O3/c1-15-17(22-14-21-15)18(27)25-8-5-20(6-9-25)13-26(19(28)29-20)11-10-24-7-4-16(12-24)23(2)3/h14,16H,4-13H2,1-3H3,(H,21,22)
• InChIKey: XOTDSITWMIEJBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl}-8-(4-methyl-1H-imidazole-5-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl}-8-(5-methyl-3H-imidazole-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl}-8-[(4-methyl-1H-imidazol-5-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 10.939842
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.766478
• LogD (pH = 7.4): -3.2752953
• Log P: -1.3482414
• 摩尔折射率: 110.2249 cm^3
• 极化性: 42.18607 Å^3
• 极化表面积: 85.01 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: 1
• Log P: -0.24
• LOG S: -3.25
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 5