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

• ChemBase编号: 408073
• 分子式: C20H37N5O4
• 平均质量: 411.53888
• 单一同位素质量: 411.28455469
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)[C@H]([C@H](O)C)N)CC2)CCCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCCN1CC2(OC1=O)CCN(CC2)C(=O)[C@H]([C@H](O)C)N
• InChI: InChI=1S/C20H37N5O4/c1-3-22-11-13-23(14-12-22)7-4-8-25-15-20(29-19(25)28)5-9-24(10-6-20)18(27)17(21)16(2)26/h16-17,26H,3-15,21H2,1-2H3/t16-,17+/m1/s1
• InChIKey: CSNZVNXGISGLEC-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.705649
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -6.9507523
• LogD (pH = 7.4): -3.5291312
• Log P: -1.6608696
• 摩尔折射率: 111.0251 cm^3
• 极化性: 43.724415 Å^3
• 极化表面积: 102.58 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: 7
• 质子供体: 2
• Log P: -0.17
• LOG S: -3.37
• 极化表面积: 102.58 Å^2
• 可自由旋转的化学键: 7