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

• ChemBase编号: 719021
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: N1(C(=O)CN2CC(=O)NCC2)[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: O=C1NCCN(C1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H30N4O2/c27-21-14-24(8-7-23-21)15-22(28)26-12-16-5-6-19(26)13-25(11-16)20-9-17-3-1-2-4-18(17)10-20/h1-4,16,19-20H,5-15H2,(H,23,27)/t16-,19+/m0/s1
• InChIKey: RRNSMHUBFDGAGO-QFBILLFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.230543
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7408113
• LogD (pH = 7.4): -1.1508614
• Log P: 0.56174976
• 摩尔折射率: 108.7417 cm^3
• 极化性: 42.192642 Å^3
• 极化表面积: 55.89 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: 1.29
• LOG S: -3.09
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3