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

• ChemBase编号: 651407
• 分子式: C20H37N5O3
• 平均质量: 395.53948
• 单一同位素质量: 395.28964007
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CCN)CC2)CCCN1CCN(CC1)C(C)C
• Canonical SMILES: NCCC(=O)N1CCC2(CC1)CN(C(=O)O2)CCCN1CCN(CC1)C(C)C
• InChI: InChI=1S/C20H37N5O3/c1-17(2)23-14-12-22(13-15-23)8-3-9-25-16-20(28-19(25)27)5-10-24(11-6-20)18(26)4-7-21/h17H,3-16,21H2,1-2H3
• InChIKey: LXAINNQJNBHNOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-aminopropanoyl)-3-{3-[4-(propan-2-yl)piperazin-1-yl]propyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(3-aminopropanoyl)-3-[3-(4-isopropylpiperazin-1-yl)propyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-beta-alanyl-3-[3-(4-isopropylpiperazin-1-yl)propyl]-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: 1
• LogD (pH = 5.5): -7.0030417
• LogD (pH = 7.4): -4.1247416
• Log P: -0.94571114
• 摩尔折射率: 109.6869 cm^3
• 极化性: 43.081894 Å^3
• 极化表面积: 82.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.03
• LOG S: -3.37
• 极化表面积: 82.35 Å^2
• 可自由旋转的化学键: 7