4-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2,3-dihydro-1H-imidazol-2-one

• ChemBase编号: 348903
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(C(=O)N2[C@H]3CN(C4Cc5c(C4)cccc5)C[C@@H](C2)CC3)[nH]c(=O)[nH]c1
• Canonical SMILES: O=c1[nH]cc([nH]1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H24N4O2/c25-19(18-9-21-20(26)22-18)24-11-13-5-6-16(24)12-23(10-13)17-7-14-3-1-2-4-15(14)8-17/h1-4,9,13,16-17H,5-8,10-12H2,(H2,21,22,26)/t13-,16+/m0/s1
• InChIKey: DDDVLXIUEHKXTM-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2,3-dihydro-1H-imidazol-2-one
• IUPAC传统名: 4-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,3-dihydroimidazol-2-one
• 别名: 4-{[(1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-1,3-dihydro-2H-imidazol-2-one

理论计算性质

JChem

• Acid pKa: 8.895182
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8834997
• LogD (pH = 7.4): -0.44094485
• Log P: 0.7601104
• 摩尔折射率: 99.4844 cm^3
• 极化性: 37.882313 Å^3
• 极化表面积: 64.68 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: 3
• 质子供体: 2
• Log P: 2.97
• LOG S: -4.31
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 2