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

• ChemBase编号: 390505
• 分子式: C19H35N5O3
• 平均质量: 381.5129
• 单一同位素质量: 381.27399001
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CCN)CC2)CCN1CCN(CC1)C(C)C
• Canonical SMILES: NCCC(=O)N1CCC2(CC1)CN(C(=O)O2)CCN1CCN(CC1)C(C)C
• InChI: InChI=1S/C19H35N5O3/c1-16(2)22-12-9-21(10-13-22)11-14-24-15-19(27-18(24)26)4-7-23(8-5-19)17(25)3-6-20/h16H,3-15,20H2,1-2H3
• InChIKey: SAPPDBPPTXCGMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-aminopropanoyl)-3-{2-[4-(propan-2-yl)piperazin-1-yl]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(3-aminopropanoyl)-3-[2-(4-isopropylpiperazin-1-yl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-beta-alanyl-3-[2-(4-isopropylpiperazin-1-yl)ethyl]-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): -7.0005054
• LogD (pH = 7.4): -4.088172
• Log P: -1.0056709
• 摩尔折射率: 104.8215 cm^3
• 极化性: 41.2444 Å^3
• 极化表面积: 82.35 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: 1
• Log P: -0.24
• LOG S: -3.09
• 极化表面积: 82.35 Å^2
• 可自由旋转的化学键: 6