N-cyclopentyl-2-methyl-N-[(4-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 388942
• 分子式: C23H35N3O
• 平均质量: 369.5435
• 单一同位素质量: 369.27801276
• SMILES: C(=O)(C1N(CC2(C1)CCNCC2)C)N(Cc1ccc(cc1)C)C1CCCC1
• Canonical SMILES: CN1CC2(CC1C(=O)N(C1CCCC1)Cc1ccc(cc1)C)CCNCC2
• InChI: InChI=1S/C23H35N3O/c1-18-7-9-19(10-8-18)16-26(20-5-3-4-6-20)22(27)21-15-23(17-25(21)2)11-13-24-14-12-23/h7-10,20-21,24H,3-6,11-17H2,1-2H3
• InChIKey: FNDIPJNNDSFPFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-methyl-N-[(4-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-cyclopentyl-2-methyl-N-[(4-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-cyclopentyl-2-methyl-N-(4-methylbenzyl)-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): -2.9718633
• LogD (pH = 7.4): -0.74249995
• Log P: 3.1219418
• 摩尔折射率: 111.1415 cm^3
• 极化性: 43.6508 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 3.11
• LOG S: -4.55
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4