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

• ChemBase编号: 589325
• 分子式: C20H30ClN3O
• 平均质量: 363.9247
• 单一同位素质量: 363.20774028
• SMILES: C(=O)(C1N(CC2(C1)CCNCC2)C)N(Cc1cc(Cl)ccc1)CCC
• Canonical SMILES: CCCN(C(=O)C1CC2(CN1C)CCNCC2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C20H30ClN3O/c1-3-11-24(14-16-5-4-6-17(21)12-16)19(25)18-13-20(15-23(18)2)7-9-22-10-8-20/h4-6,12,18,22H,3,7-11,13-15H2,1-2H3
• InChIKey: DWSLIUYTAFCRHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.3046818
• LogD (pH = 7.4): -1.0666082
• Log P: 2.7371936
• 摩尔折射率: 103.7645 cm^3
• 极化性: 40.77212 Å^3
• 极化表面积: 35.58 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: 2.82
• LOG S: -4.26
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5