(1S,5R)-3-methyl-6-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 392341
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: N1(C(=O)c2cnc(nc2)N2CCOCC2)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C17H25N5O2/c1-20-10-13-2-3-15(12-20)22(11-13)16(23)14-8-18-17(19-9-14)21-4-6-24-7-5-21/h8-9,13,15H,2-7,10-12H2,1H3/t13-,15+/m0/s1
• InChIKey: CBENQIVTMXTDOA-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-methyl-6-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-methyl-6-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-methyl-6-[(2-morpholin-4-ylpyrimidin-5-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.2700207
• LogD (pH = 7.4): -0.4962809
• Log P: 0.33326304
• 摩尔折射率: 92.9147 cm^3
• 极化性: 34.675213 Å^3
• 极化表面积: 61.8 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: 5
• 质子供体: 0
• Log P: -0.01
• LOG S: -2.92
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 2