3-[2-(dimethylamino)ethyl]-8-[3-(pyridin-2-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 851958
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CCc1ncccc1)CC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(OC1=O)CCN(CC2)C(=O)CCc1ccccn1)C
• InChI: InChI=1S/C19H28N4O3/c1-21(2)13-14-23-15-19(26-18(23)25)8-11-22(12-9-19)17(24)7-6-16-5-3-4-10-20-16/h3-5,10H,6-9,11-15H2,1-2H3
• InChIKey: MWRXZFFYGVMYKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-8-[3-(pyridin-2-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-8-[3-(pyridin-2-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(dimethylamino)ethyl]-8-(3-pyridin-2-ylpropanoyl)-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): -2.9019237
• LogD (pH = 7.4): -1.1005472
• Log P: -0.003904284
• 摩尔折射率: 98.2871 cm^3
• 极化性: 38.406155 Å^3
• 极化表面积: 65.98 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: 5
• 质子供体: 0
• Log P: 0.85
• LOG S: -1.25
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6