(1R,5R)-3-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase编号: 658381
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: N1(C(=O)c2c(nc(nc2)N(C)C)C)C[C@@H]2C(=O)N[C@@H](C1)CCC2
• Canonical SMILES: CN(c1ncc(c(n1)C)C(=O)N1C[C@H]2CCC[C@H](C1)C(=O)N2)C
• InChI: InChI=1S/C16H23N5O2/c1-10-13(7-17-16(18-10)20(2)3)15(23)21-8-11-5-4-6-12(9-21)19-14(11)22/h7,11-12H,4-6,8-9H2,1-3H3,(H,19,22)/t11-,12-/m1/s1
• InChIKey: HCPKHJSHUVZZRG-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC传统名: (1R,5R)-3-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• 别名: (1S*,5R*)-3-{[2-(dimethylamino)-4-methyl-5-pyrimidinyl]carbonyl}-3,9-diazabicyclo[3.3.2]decan-10-one

理论计算性质

JChem

• Acid pKa: 13.525126
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24352117
• LogD (pH = 7.4): 0.24447778
• Log P: 0.24449028
• 摩尔折射率: 87.8092 cm^3
• 极化性: 32.494587 Å^3
• 极化表面积: 78.43 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: -0.49
• LOG S: -2.41
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 2