3-{2-[4-(propan-2-yl)piperazin-1-yl]ethyl}-8-propanoyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 681396
• 分子式: C19H34N4O3
• 平均质量: 366.49826
• 单一同位素质量: 366.26309097
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CC)CC2)CCN1CCN(CC1)C(C)C
• Canonical SMILES: CCC(=O)N1CCC2(CC1)OC(=O)N(C2)CCN1CCN(CC1)C(C)C
• InChI: InChI=1S/C19H34N4O3/c1-4-17(24)22-7-5-19(6-8-22)15-23(18(25)26-19)14-11-20-9-12-21(13-10-20)16(2)3/h16H,4-15H2,1-3H3
• InChIKey: HCRGORJSPOPKNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(propan-2-yl)piperazin-1-yl]ethyl}-8-propanoyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(4-isopropylpiperazin-1-yl)ethyl]-8-propanoyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(4-isopropylpiperazin-1-yl)ethyl]-8-propionyl-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): -2.6788008
• LogD (pH = 7.4): -0.9892049
• Log P: 0.3819821
• 摩尔折射率: 101.3893 cm^3
• 极化性: 39.715435 Å^3
• 极化表面积: 56.33 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: 0.86
• LOG S: -2.61
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5