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

• ChemBase编号: 827777
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: C(=O)(C1N(CC2(C1)CCNCC2)C)N(Cc1c(c(OC)ccc1)OCC)C
• Canonical SMILES: CCOc1c(cccc1OC)CN(C(=O)C1CC2(CN1C)CCNCC2)C
• InChI: InChI=1S/C21H33N3O3/c1-5-27-19-16(7-6-8-18(19)26-4)14-23(2)20(25)17-13-21(15-24(17)3)9-11-22-12-10-21/h6-8,17,22H,5,9-15H2,1-4H3
• InChIKey: LNZUZQIKLDCFKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxy-3-methoxyphenyl)methyl]-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[(2-ethoxy-3-methoxyphenyl)methyl]-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-(2-ethoxy-3-methoxybenzyl)-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.7034774
• LogD (pH = 7.4): -2.4601457
• Log P: 1.295284
• 摩尔折射率: 107.3621 cm^3
• 极化性: 42.105152 Å^3
• 极化表面积: 54.04 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: 1
• Log P: 1.43
• LOG S: -3.16
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6