N-(1-{2-methyl-2,8-diazaspiro[4.5]decane-3-carbonyl}piperidin-4-yl)pyrimidin-2-amine

• ChemBase编号: 494168
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: C(=O)(C1N(CC2(C1)CCNCC2)C)N1CCC(Nc2ncccn2)CC1
• Canonical SMILES: CN1CC2(CC1C(=O)N1CCC(CC1)Nc1ncccn1)CCNCC2
• InChI: InChI=1S/C19H30N6O/c1-24-14-19(5-9-20-10-6-19)13-16(24)17(26)25-11-3-15(4-12-25)23-18-21-7-2-8-22-18/h2,7-8,15-16,20H,3-6,9-14H2,1H3,(H,21,22,23)
• InChIKey: NPMLAEPLGYGIPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-methyl-2,8-diazaspiro[4.5]decane-3-carbonyl}piperidin-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-(1-{2-methyl-2,8-diazaspiro[4.5]decane-3-carbonyl}piperidin-4-yl)pyrimidin-2-amine
• 别名: N-{1-[(2-methyl-2,8-diazaspiro[4.5]dec-3-yl)carbonyl]-4-piperidinyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.167888
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -6.571515
• LogD (pH = 7.4): -4.348055
• Log P: -0.43271825
• 摩尔折射率: 103.3996 cm^3
• 极化性: 39.380627 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.29
• LOG S: -3.37
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 3