N-[(5,6-dimethylpyridin-3-yl)methyl]-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 357018
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: N1(C(C(=O)NCc2cc(c(nc2)C)C)CC2(C1)CCN(CC2)C)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)NCc1cnc(c(c1)C)C)CCN(CC2)C
• InChI: InChI=1S/C21H34N4O/c1-5-8-25-15-21(6-9-24(4)10-7-21)12-19(25)20(26)23-14-18-11-16(2)17(3)22-13-18/h11,13,19H,5-10,12,14-15H2,1-4H3,(H,23,26)
• InChIKey: PDAZHARJCUGPKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5,6-dimethylpyridin-3-yl)methyl]-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[(5,6-dimethylpyridin-3-yl)methyl]-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[(5,6-dimethyl-3-pyridinyl)methyl]-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.5144
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.109115
• LogD (pH = 7.4): -2.0914881
• Log P: 1.7196399
• 摩尔折射率: 106.8335 cm^3
• 极化性: 41.54767 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.01
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5