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

• ChemBase编号: 498199
• 分子式: C20H27FN4O2
• 平均质量: 374.4523832
• 单一同位素质量: 374.21180434
• SMILES: N1(C(=O)CN2CC(=O)NCC2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: O=C1NCCN(C1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H27FN4O2/c21-17-4-1-15(2-5-17)9-24-10-16-3-6-18(12-24)25(11-16)20(27)14-23-8-7-22-19(26)13-23/h1-2,4-5,16,18H,3,6-14H2,(H,22,26)/t16-,18+/m0/s1
• InChIKey: RNJXBDXCPKJCPJ-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.230536
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.025334
• LogD (pH = 7.4): -0.23958382
• Log P: 0.3161349
• 摩尔折射率: 101.2233 cm^3
• 极化性: 39.07187 Å^3
• 极化表面积: 55.89 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: 1
• Log P: 0.55
• LOG S: -2.4
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4