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

• ChemBase编号: 356940
• 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)[C@@H](N)C)CC2)CCCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCCN1CC2(OC1=O)CCN(CC2)C(=O)[C@@H](N)C
• InChI: InChI=1S/C19H35N5O3/c1-3-21-11-13-22(14-12-21)7-4-8-24-15-19(27-18(24)26)5-9-23(10-6-19)17(25)16(2)20/h16H,3-15,20H2,1-2H3/t16-/m0/s1
• InChIKey: WSPAEHKOIBAIMN-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2S)-2-aminopropanoyl]-3-[3-(4-ethylpiperazin-1-yl)propyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(2S)-2-aminopropanoyl]-3-[3-(4-ethylpiperazin-1-yl)propyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-L-alanyl-3-[3-(4-ethylpiperazin-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): -6.6477933
• LogD (pH = 7.4): -3.2900603
• Log P: -1.0305346
• 摩尔折射率: 105.0626 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: -0.19
• LOG S: -3.13
• 极化表面积: 82.35 Å^2
• 可自由旋转的化学键: 6