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

• ChemBase编号: 487598
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: N1(C(=O)c2nc(ncc2)C(C)C)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C)c1ccnc(n1)C(C)C
• InChI: InChI=1S/C20H28N6O/c1-13(2)19-21-7-6-17(24-19)20(27)26-9-15-4-5-16(26)10-25(8-15)11-18-14(3)22-12-23-18/h6-7,12-13,15-16H,4-5,8-11H2,1-3H3,(H,22,23)/t15-,16+/m0/s1
• InChIKey: ZGLLKOOCCSKZSY-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-[2-(propan-2-yl)pyrimidine-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2-isopropylpyrimidine-4-carbonyl)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(2-isopropyl-4-pyrimidinyl)carbonyl]-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 14.055654
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.63988495
• LogD (pH = 7.4): 1.0891998
• Log P: 1.3876705
• 摩尔折射率: 104.9558 cm^3
• 极化性: 39.80675 Å^3
• 极化表面积: 78.01 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: 5
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.27
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4