N-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 407736
• 分子式: C20H30ClN3O2
• 平均质量: 379.9241
• 单一同位素质量: 379.2026549
• SMILES: C(=O)(C1N(CC2(C1)CCNCC2)C)N(Cc1c(Cl)cccc1)CCOC
• Canonical SMILES: COCCN(C(=O)C1CC2(CN1C)CCNCC2)Cc1ccccc1Cl
• InChI: InChI=1S/C20H30ClN3O2/c1-23-15-20(7-9-22-10-8-20)13-18(23)19(25)24(11-12-26-2)14-16-5-3-4-6-17(16)21/h3-6,18,22H,7-15H2,1-2H3
• InChIKey: AZZRBLPWVPUOJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-(2-chlorobenzyl)-N-(2-methoxyethyl)-2-methyl-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): -4.1026387
• LogD (pH = 7.4): -1.8535821
• Log P: 1.8108878
• 摩尔折射率: 105.5354 cm^3
• 极化性: 41.470997 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.74
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6