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

• ChemBase编号: 505669
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)NCCC)CC2)Cc1cc(OC)ccc1
• Canonical SMILES: CCCNC(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1cccc(c1)OC
• InChI: InChI=1S/C20H29N3O3/c1-3-9-21-19(25)22-10-7-20(8-11-22)13-18(24)23(15-20)14-16-5-4-6-17(12-16)26-2/h4-6,12H,3,7-11,13-15H2,1-2H3,(H,21,25)
• InChIKey: JAMITNOCKRVVMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.290834
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1933008
• LogD (pH = 7.4): 1.1933012
• Log P: 1.1933012
• 摩尔折射率: 100.7422 cm^3
• 极化性: 38.88624 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.87
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5