(1S,5R)-3-[2-hydroxy-3,5-bis(propan-2-yl)benzoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 575236
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)C)c(c(cc(c1)C(C)C)C(C)C)O
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1C)CN(C2)C(=O)c1cc(cc(c1O)C(C)C)C(C)C
• InChI: InChI=1S/C21H30N2O3/c1-12(2)15-8-17(13(3)4)19(24)18(9-15)21(26)23-10-14-6-7-16(11-23)22(5)20(14)25/h8-9,12-14,16,24H,6-7,10-11H2,1-5H3/t14-,16+/m0/s1
• InChIKey: LXWSFFDUTZJASR-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-hydroxy-3,5-bis(propan-2-yl)benzoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2-hydroxy-3,5-diisopropylbenzoyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2-hydroxy-3,5-diisopropylbenzoyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 8.959959
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8652112
• LogD (pH = 7.4): 3.853639
• Log P: 3.865361
• 摩尔折射率: 102.837 cm^3
• 极化性: 39.145912 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.65
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3