N-methyl-3-{2-methyl-2,8-diazaspiro[4.5]decane-8-carbonyl}pyridin-2-amine

• ChemBase编号: 444501
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: C(=O)(c1c(nccc1)NC)N1CCC2(CN(CC2)C)CC1
• Canonical SMILES: CNc1ncccc1C(=O)N1CCC2(CC1)CCN(C2)C
• InChI: InChI=1S/C16H24N4O/c1-17-14-13(4-3-8-18-14)15(21)20-10-6-16(7-11-20)5-9-19(2)12-16/h3-4,8H,5-7,9-12H2,1-2H3,(H,17,18)
• InChIKey: PFRXUJIEZMHCCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{2-methyl-2,8-diazaspiro[4.5]decane-8-carbonyl}pyridin-2-amine
• IUPAC传统名: N-methyl-3-{2-methyl-2,8-diazaspiro[4.5]decane-8-carbonyl}pyridin-2-amine
• 别名: N-methyl-3-[(2-methyl-2,8-diazaspiro[4.5]dec-8-yl)carbonyl]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 19.863684
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4281168
• LogD (pH = 7.4): -0.89619476
• Log P: 1.1626763
• 摩尔折射率: 86.2158 cm^3
• 极化性: 31.888174 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.55
• LOG S: -1.77
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 2