N-[(5-chloro-2-methoxyphenyl)methyl]-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 579602
• 分子式: C19H28ClN3O2
• 平均质量: 365.89752
• 单一同位素质量: 365.18700483
• SMILES: C(=O)(C1N(CC2(C1)CCNCC2)C)N(Cc1c(ccc(c1)Cl)OC)C
• Canonical SMILES: COc1ccc(cc1CN(C(=O)C1CC2(CN1C)CCNCC2)C)Cl
• InChI: InChI=1S/C19H28ClN3O2/c1-22(12-14-10-15(20)4-5-17(14)25-3)18(24)16-11-19(13-23(16)2)6-8-21-9-7-19/h4-5,10,16,21H,6-9,11-13H2,1-3H3
• InChIKey: BZPZKYNWVMZAKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-methoxyphenyl)methyl]-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[(5-chloro-2-methoxyphenyl)methyl]-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-(5-chloro-2-methoxybenzyl)-N,2-dimethyl-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): -4.2745967
• LogD (pH = 7.4): -2.0290532
• Log P: 1.700192
• 摩尔折射率: 100.9551 cm^3
• 极化性: 39.6057 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.37
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4