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

• ChemBase编号: 773266
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1(C(C(=O)NCc2cc(c(OC(C)C)cc2)OC)CC2(C1)CCNCC2)C
• Canonical SMILES: COc1cc(CNC(=O)C2CC3(CN2C)CCNCC3)ccc1OC(C)C
• InChI: InChI=1S/C21H33N3O3/c1-15(2)27-18-6-5-16(11-19(18)26-4)13-23-20(25)17-12-21(14-24(17)3)7-9-22-10-8-21/h5-6,11,15,17,22H,7-10,12-14H2,1-4H3,(H,23,25)
• InChIKey: WMAWGXXJFOVCRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.294427
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.4345946
• LogD (pH = 7.4): -2.1858802
• Log P: 1.488183
• 摩尔折射率: 106.8842 cm^3
• 极化性: 42.10479 Å^3
• 极化表面积: 62.83 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: 2
• Log P: 1.49
• LOG S: -3.21
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6