3-[3-(4-ethylpiperazin-1-yl)propyl]-8-[(2S)-2-hydroxypropanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 783322
• 分子式: C19H34N4O4
• 平均质量: 382.49766
• 单一同位素质量: 382.25800559
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)[C@@H](O)C)CC2)CCCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCCN1CC2(OC1=O)CCN(CC2)C(=O)[C@@H](O)C
• InChI: InChI=1S/C19H34N4O4/c1-3-20-11-13-21(14-12-20)7-4-8-23-15-19(27-18(23)26)5-9-22(10-6-19)17(25)16(2)24/h16,24H,3-15H2,1-2H3/t16-/m0/s1
• InChIKey: SHWJNDNGIATPRN-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-[(2S)-2-hydroxypropanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-[(2S)-2-hydroxypropanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-[(2S)-2-hydroxypropanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 13.475117
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8907752
• LogD (pH = 7.4): -2.1626086
• Log P: -0.9236528
• 摩尔折射率: 103.4051 cm^3
• 极化性: 40.36037 Å^3
• 极化表面积: 76.56 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: -0.25
• LOG S: -3.08
• 极化表面积: 76.56 Å^2
• 可自由旋转的化学键: 6