N,2-dimethyl-N-(naphthalen-1-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 443216
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: C(=O)(C1N(CC2(C1)CCNCC2)C)N(Cc1c2c(ccc1)cccc2)C
• Canonical SMILES: CN1CC2(CC1C(=O)N(Cc1cccc3c1cccc3)C)CCNCC2
• InChI: InChI=1S/C22H29N3O/c1-24(15-18-8-5-7-17-6-3-4-9-19(17)18)21(26)20-14-22(16-25(20)2)10-12-23-13-11-22/h3-9,20,23H,10-16H2,1-2H3
• InChIKey: HHQYNXOEFFZVHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-(naphthalen-1-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N,2-dimethyl-N-(naphthalen-1-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N,2-dimethyl-N-(1-naphthylmethyl)-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): -3.9127703
• LogD (pH = 7.4): -1.6977464
• Log P: 2.2432954
• 摩尔折射率: 106.1373 cm^3
• 极化性: 42.802742 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.8
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3