(1R,3S)-3-[2-(dimethylamino)ethoxy]-7-[4-methyl-6-(methylamino)pyrimidin-2-yl]-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 468811
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: c1(nc(cc(n1)C)NC)N1CCC2([C@@H](C[C@@H]2OCCN(C)C)O)CC1
• Canonical SMILES: CNc1cc(C)nc(n1)N1CCC2(CC1)[C@H](O)C[C@@H]2OCCN(C)C
• InChI: InChI=1S/C18H31N5O2/c1-13-11-16(19-2)21-17(20-13)23-7-5-18(6-8-23)14(24)12-15(18)25-10-9-22(3)4/h11,14-15,24H,5-10,12H2,1-4H3,(H,19,20,21)/t14-,15+/m1/s1
• InChIKey: VMDYSUTUBRWROP-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-[2-(dimethylamino)ethoxy]-7-[4-methyl-6-(methylamino)pyrimidin-2-yl]-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-3-[2-(dimethylamino)ethoxy]-7-[4-methyl-6-(methylamino)pyrimidin-2-yl]-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-3-[2-(dimethylamino)ethoxy]-7-[4-methyl-6-(methylamino)pyrimidin-2-yl]-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.681757
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.330707
• LogD (pH = 7.4): -1.4282908
• Log P: 0.5808012
• 摩尔折射率: 101.9179 cm^3
• 极化性: 37.909286 Å^3
• 极化表面积: 73.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.5
• LOG S: -2.02
• 极化表面积: 73.75 Å^2
• 可自由旋转的化学键: 6