3-{2-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 768429
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2)CN1C(=O)CNC1=O
• InChI: InChI=1S/C21H26N4O3/c26-19-9-22-21(28)25(19)13-20(27)24-11-14-5-6-17(24)12-23(10-14)18-7-15-3-1-2-4-16(15)8-18/h1-4,14,17-18H,5-13H2,(H,22,28)/t14-,17+/m0/s1
• InChIKey: MXBZXCZHRBWNFN-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{2-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 3-{2-[(1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 12.103402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.906204
• LogD (pH = 7.4): -1.482985
• Log P: 0.42184407
• 摩尔折射率: 103.8619 cm^3
• 极化性: 40.0589 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.12
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 3