N-methyl-5-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane-8-carbonyl}pyrimidin-2-amine

• ChemBase编号: 508417
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: C12(N(CC(C1)c1ccccc1)C)CCN(C(=O)c1cnc(nc1)NC)CC2
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCC2(CC1)CC(CN2C)c1ccccc1
• InChI: InChI=1S/C21H27N5O/c1-22-20-23-13-18(14-24-20)19(27)26-10-8-21(9-11-26)12-17(15-25(21)2)16-6-4-3-5-7-16/h3-7,13-14,17H,8-12,15H2,1-2H3,(H,22,23,24)
• InChIKey: RVJKEBPTWWOJOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane-8-carbonyl}pyrimidin-2-amine
• IUPAC传统名: N-methyl-5-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane-8-carbonyl}pyrimidin-2-amine
• 别名: N-methyl-5-[(1-methyl-3-phenyl-1,8-diazaspiro[4.5]dec-8-yl)carbonyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.818947
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0703125
• LogD (pH = 7.4): -0.93541485
• Log P: 1.3544412
• 摩尔折射率: 109.1822 cm^3
• 极化性: 40.514606 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.57
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3