N-[2-(3,5-dimethoxyphenyl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 823976
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1C(C(=O)NCCc2cc(cc(c2)OC)OC)CC2(C1)CCNCC2
• Canonical SMILES: COc1cc(CCNC(=O)C2NCC3(C2)CCNCC3)cc(c1)OC
• InChI: InChI=1S/C19H29N3O3/c1-24-15-9-14(10-16(11-15)25-2)3-6-21-18(23)17-12-19(13-22-17)4-7-20-8-5-19/h9-11,17,20,22H,3-8,12-13H2,1-2H3,(H,21,23)
• InChIKey: ZNTWGADDVIVXIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethoxyphenyl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethoxyphenyl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[2-(3,5-dimethoxyphenyl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.379085
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.820371
• LogD (pH = 7.4): -4.530891
• Log P: 0.62041324
• 摩尔折射率: 97.1771 cm^3
• 极化性: 38.423447 Å^3
• 极化表面积: 71.62 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: 3
• Log P: 0.52
• LOG S: -2.18
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 6