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

• ChemBase编号: 369404
• 分子式: C21H39N5O3
• 平均质量: 409.56606
• 单一同位素质量: 409.30529013
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)[C@@H](N)CCC)CC2)CCCN1CCN(CC1)CC
• Canonical SMILES: CCC[C@@H](C(=O)N1CCC2(CC1)CN(C(=O)O2)CCCN1CCN(CC1)CC)N
• InChI: InChI=1S/C21H39N5O3/c1-3-6-18(22)19(27)25-11-7-21(8-12-25)17-26(20(28)29-21)10-5-9-24-15-13-23(4-2)14-16-24/h18H,3-17,22H2,1-2H3/t18-/m0/s1
• InChIKey: HEZCGWFMXQXOSI-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2S)-2-aminopentanoyl]-3-[3-(4-ethylpiperazin-1-yl)propyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(2S)-2-aminopentanoyl]-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-norvalyl-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): -5.710278
• LogD (pH = 7.4): -2.3696635
• Log P: -0.06344357
• 摩尔折射率: 114.1876 cm^3
• 极化性: 44.92007 Å^3
• 极化表面积: 82.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.93
• 极化表面积: 82.35 Å^2
• 可自由旋转的化学键: 8