N-{[3-methoxy-4-(propan-2-yloxy)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 757102
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1C(C(=O)NCc2cc(c(OC(C)C)cc2)OC)CC2(C1)CCNCC2
• Canonical SMILES: COc1cc(CNC(=O)C2NCC3(C2)CCNCC3)ccc1OC(C)C
• InChI: InChI=1S/C20H31N3O3/c1-14(2)26-17-5-4-15(10-18(17)25-3)12-22-19(24)16-11-20(13-23-16)6-8-21-9-7-20/h4-5,10,14,16,21,23H,6-9,11-13H2,1-3H3,(H,22,24)
• InChIKey: GBVPZZKSRXIZBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methoxy-4-(propan-2-yloxy)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[(4-isopropoxy-3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-(4-isopropoxy-3-methoxybenzyl)-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.257551
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.335613
• LogD (pH = 7.4): -4.0457315
• Log P: 1.1051351
• 摩尔折射率: 101.5895 cm^3
• 极化性: 40.263462 Å^3
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.09
• LOG S: -2.77
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 6