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

• ChemBase编号: 400118
• 分子式: C21H34N6O3
• 平均质量: 418.53306
• 单一同位素质量: 418.26923898
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)CCCN3CC(CC3)N(C)C)CC2)cn(nc1)C
• Canonical SMILES: CN(C1CCN(C1)CCCN1CC2(OC1=O)CCN(CC2)C(=O)c1cnn(c1)C)C
• InChI: InChI=1S/C21H34N6O3/c1-23(2)18-5-10-25(15-18)8-4-9-27-16-21(30-20(27)29)6-11-26(12-7-21)19(28)17-13-22-24(3)14-17/h13-14,18H,4-12,15-16H2,1-3H3
• InChIKey: DHYUVJJUIDVWRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.2346888
• LogD (pH = 7.4): -2.8292072
• Log P: -0.6302157
• 摩尔折射率: 126.5699 cm^3
• 极化性: 44.00895 Å^3
• 极化表面积: 74.15 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: -0.67
• LOG S: -2.99
• 极化表面积: 74.15 Å^2
• 可自由旋转的化学键: 6