(1R,5R)-N,N-dimethyl-6-[2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 837954
• 分子式: C17H25N5O4
• 平均质量: 363.4115
• 单一同位素质量: 363.19065431
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C17H25N5O4/c1-19(2)17(26)21-8-11-4-5-13(10-21)22(9-11)14(23)6-12-7-18-16(25)20(3)15(12)24/h7,11,13H,4-6,8-10H2,1-3H3,(H,18,25)/t11-,13+/m0/s1
• InChIKey: ODAHCBPIVOOVCK-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-[2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[(3-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.55797
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7134258
• LogD (pH = 7.4): -1.7137197
• Log P: -1.7134213
• 摩尔折射率: 93.7179 cm^3
• 极化性: 35.709103 Å^3
• 极化表面积: 93.27 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: 4
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.18
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 2