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

• ChemBase编号: 697134
• 分子式: C18H32N4O4
• 平均质量: 368.47108
• 单一同位素质量: 368.24235552
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CO)CC2)CCN1CCN(CC1)C(C)C
• Canonical SMILES: OCC(=O)N1CCC2(CC1)OC(=O)N(C2)CCN1CCN(CC1)C(C)C
• InChI: InChI=1S/C18H32N4O4/c1-15(2)20-10-7-19(8-11-20)9-12-22-14-18(26-17(22)25)3-5-21(6-4-18)16(24)13-23/h15,23H,3-14H2,1-2H3
• InChIKey: QXKMEQXVRQZZPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-hydroxyacetyl)-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-(2-hydroxyacetyl)-3-[2-(4-isopropylpiperazin-1-yl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-glycoloyl-3-[2-(4-isopropylpiperazin-1-yl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 13.632795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.1965847
• LogD (pH = 7.4): -2.506989
• Log P: -1.1358018
• 摩尔折射率: 98.4646 cm^3
• 极化性: 38.52664 Å^3
• 极化表面积: 76.56 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: 6
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.8
• 极化表面积: 76.56 Å^2
• 可自由旋转的化学键: 5