(1S,5R)-3-[2-(methylamino)pyrimidine-5-carbonyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 593517
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: N1(C(=O)c2cnc(nc2)NC)C[C@H]2C(=O)N([C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC=C(C)C
• InChI: InChI=1S/C18H25N5O2/c1-12(2)6-7-23-15-5-4-13(17(23)25)10-22(11-15)16(24)14-8-20-18(19-3)21-9-14/h6,8-9,13,15H,4-5,7,10-11H2,1-3H3,(H,19,20,21)/t13-,15+/m0/s1
• InChIKey: YKMFWODKQHXJFP-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(methylamino)pyrimidine-5-carbonyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(methylamino)pyrimidine-5-carbonyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{[2-(methylamino)-5-pyrimidinyl]carbonyl}-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 15.817114
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6181138
• LogD (pH = 7.4): 0.6182067
• Log P: 0.6182079
• 摩尔折射率: 98.3968 cm^3
• 极化性: 35.991142 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.09
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4