3-[2-(dimethylamino)ethyl]-8-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 328272
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(nc(n2c1cccc2)C)CN1CCC2(OC(=O)N(C2)CCN(C)C)CC1
• Canonical SMILES: CN(CCN1CC2(OC1=O)CCN(CC2)Cc1nc(n2c1cccc2)C)C
• InChI: InChI=1S/C20H29N5O2/c1-16-21-17(18-6-4-5-9-25(16)18)14-23-10-7-20(8-11-23)15-24(19(26)27-20)13-12-22(2)3/h4-6,9H,7-8,10-15H2,1-3H3
• InChIKey: MNVBLOHTYUMNIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-8-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-8-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(dimethylamino)ethyl]-8-[(3-methylimidazo[1,5-a]pyridin-1-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.564289
• LogD (pH = 7.4): -1.5216373
• Log P: 0.20121895
• 摩尔折射率: 106.0835 cm^3
• 极化性: 41.311993 Å^3
• 极化表面积: 53.32 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: 5
• 质子供体: 0
• Log P: 1.28
• LOG S: -1.99
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 5