N-[(4-ethoxyphenyl)methyl]-2-methyl-N-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 669475
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: C(=O)(C1N(CC2(C1)CCNCC2)C)N(Cc1ccc(cc1)OCC)CCC
• Canonical SMILES: CCCN(C(=O)C1CC2(CN1C)CCNCC2)Cc1ccc(cc1)OCC
• InChI: InChI=1S/C22H35N3O2/c1-4-14-25(16-18-6-8-19(9-7-18)27-5-2)21(26)20-15-22(17-24(20)3)10-12-23-13-11-22/h6-9,20,23H,4-5,10-17H2,1-3H3
• InChIKey: AFQHLIFODUEQCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethoxyphenyl)methyl]-2-methyl-N-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[(4-ethoxyphenyl)methyl]-2-methyl-N-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-(4-ethoxybenzyl)-2-methyl-N-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7447152
• LogD (pH = 7.4): -1.5122316
• Log P: 2.3322856
• 摩尔折射率: 110.1715 cm^3
• 极化性: 43.27649 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 2.67
• LOG S: -4.2
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7