N-benzyl-N-[(3-methylpyridin-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 385228
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: N(C(=O)C1NCC2(C1)CCNCC2)(Cc1ncccc1C)Cc1ccccc1
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)N(Cc1ncccc1C)Cc1ccccc1
• InChI: InChI=1S/C23H30N4O/c1-18-6-5-11-25-21(18)16-27(15-19-7-3-2-4-8-19)22(28)20-14-23(17-26-20)9-12-24-13-10-23/h2-8,11,20,24,26H,9-10,12-17H2,1H3
• InChIKey: UIFIEJOASRGUDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-[(3-methylpyridin-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-benzyl-N-[(3-methylpyridin-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-benzyl-N-[(3-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.5276046
• LogD (pH = 7.4): -3.2083614
• Log P: 1.9724647
• 摩尔折射率: 111.3671 cm^3
• 极化性: 43.861427 Å^3
• 极化表面积: 57.26 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 1.52
• LOG S: -1.96
• 极化表面积: 57.26 Å^2