N-[(3-methoxy-2-propoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 474859
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1C(C(=O)NCc2c(c(OC)ccc2)OCCC)CC2(C1)CCNCC2
• Canonical SMILES: CCCOc1c(CNC(=O)C2NCC3(C2)CCNCC3)cccc1OC
• InChI: InChI=1S/C20H31N3O3/c1-3-11-26-18-15(5-4-6-17(18)25-2)13-22-19(24)16-12-20(14-23-16)7-9-21-10-8-20/h4-6,16,21,23H,3,7-14H2,1-2H3,(H,22,24)
• InChIKey: ZSJZPNGOAAJQRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxy-2-propoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[(3-methoxy-2-propoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-(3-methoxy-2-propoxybenzyl)-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.256597
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.229665
• LogD (pH = 7.4): -3.9397788
• Log P: 1.2110825
• 摩尔折射率: 101.6947 cm^3
• 极化性: 40.263844 Å^3
• 极化表面积: 71.62 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: 5
• 质子供体: 3
• Log P: 1.28
• LOG S: -2.93
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 7