N-{[1-(3,5-dimethylphenyl)cyclopentyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 663862
• 分子式: C23H35N3O
• 平均质量: 369.5435
• 单一同位素质量: 369.27801276
• SMILES: N1C(C(=O)NCC2(c3cc(cc(c3)C)C)CCCC2)CC2(C1)CCNCC2
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)NCC1(CCCC1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C23H35N3O/c1-17-11-18(2)13-19(12-17)23(5-3-4-6-23)16-26-21(27)20-14-22(15-25-20)7-9-24-10-8-22/h11-13,20,24-25H,3-10,14-16H2,1-2H3,(H,26,27)
• InChIKey: HWXZMDIUVJIMNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3,5-dimethylphenyl)cyclopentyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-{[1-(3,5-dimethylphenyl)cyclopentyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-{[1-(3,5-dimethylphenyl)cyclopentyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.897417
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -3.3098
• LogD (pH = 7.4): -2.0203097
• Log P: 3.1309836
• 摩尔折射率: 110.6026 cm^3
• 极化性: 43.572853 Å^3
• 极化表面积: 53.16 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: 3
• 质子供体: 3
• Log P: 3.13
• LOG S: -4.57
• 极化表面积: 53.16 Å^2
• 可自由旋转的化学键: 4