8-(4-amino-3-hydroxybutanoyl)-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 318624
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)CC(O)CN)CC2)CCCc1ccccc1
• Canonical SMILES: NCC(CC(=O)N1CCC2(CC1)CC(=O)N(C2)CCCc1ccccc1)O
• InChI: InChI=1S/C21H31N3O3/c22-15-18(25)13-19(26)23-11-8-21(9-12-23)14-20(27)24(16-21)10-4-7-17-5-2-1-3-6-17/h1-3,5-6,18,25H,4,7-16,22H2
• InChIKey: HXFWBJVATROVCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-amino-3-hydroxybutanoyl)-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(4-amino-3-hydroxybutanoyl)-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(4-amino-3-hydroxybutanoyl)-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.680393
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9776323
• LogD (pH = 7.4): -1.9468914
• Log P: -0.00271058
• 摩尔折射率: 104.8106 cm^3
• 极化性: 41.059013 Å^3
• 极化表面积: 86.87 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: 4
• 质子供体: 2
• Log P: 1.46
• LOG S: -3.17
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 7