3-oxo-2-(3-phenylpropyl)-N-propyl-2,8-diazaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 464118
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)NCCC)CC2)CCCc1ccccc1
• Canonical SMILES: CCCNC(=O)N1CCC2(CC1)CC(=O)N(C2)CCCc1ccccc1
• InChI: InChI=1S/C21H31N3O2/c1-2-12-22-20(26)23-14-10-21(11-15-23)16-19(25)24(17-21)13-6-9-18-7-4-3-5-8-18/h3-5,7-8H,2,6,9-17H2,1H3,(H,22,26)
• InChIKey: BBTFLFQJVOAGCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-oxo-2-(3-phenylpropyl)-N-propyl-2,8-diazaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: 3-oxo-2-(3-phenylpropyl)-N-propyl-2,8-diazaspiro[4.5]decane-8-carboxamide
• 别名: 3-oxo-2-(3-phenylpropyl)-N-propyl-2,8-diazaspiro[4.5]decane-8-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -4.76
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 1
• Log P: 3.46

JChem

• 摩尔折射率: 103.635 cm^3
• 极化性: 40.045517 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.429482
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0842018
• LogD (pH = 7.4): 2.0842023
• Log P: 2.0842023