(1R,5R)-10-[4-(3-hydroxy-3-methylbutyl)benzoyl]-3,7,10-triazatricyclo[3.3.3.01,5]undecane-2,6-dione

• ChemBase编号: 374242
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: [C@]123[C@@](CN(C1)C(=O)c1ccc(cc1)CCC(O)(C)C)(C(=O)NC3)CNC2=O
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)N1C[C@@]23[C@](C1)(CNC3=O)C(=O)NC2
• InChI: InChI=1S/C20H25N3O4/c1-18(2,27)8-7-13-3-5-14(6-4-13)15(24)23-11-19-9-21-17(26)20(19,12-23)10-22-16(19)25/h3-6,27H,7-12H2,1-2H3,(H,21,26)(H,22,25)/t19-,20-/m0/s1
• InChIKey: NURSCKSKOPVVCT-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-10-[4-(3-hydroxy-3-methylbutyl)benzoyl]-3,7,10-triazatricyclo[3.3.3.0^1,^5]undecane-2,6-dione
• IUPAC传统名: (1R,5R)-10-[4-(3-hydroxy-3-methylbutyl)benzoyl]-3,7,10-triazatricyclo[3.3.3.0^1,^5]undecane-2,6-dione
• 别名: (1R*,5R*)-10-[4-(3-hydroxy-3-methylbutyl)benzoyl]-3,7,10-triazatricyclo[3.3.3.0~1,5~]undecane-2,6-dione

理论计算性质

JChem

• Acid pKa: 13.49902
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.4815214
• LogD (pH = 7.4): -0.48152152
• Log P: -0.48152122
• 摩尔折射率: 99.3381 cm^3
• 极化性: 37.928066 Å^3
• 极化表面积: 98.74 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: 4
• 质子供体: 3
• Log P: -1.48
• LOG S: -1.95
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 4