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

• ChemBase编号: 406863
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: N1(C(=O)CN2CC(=O)NCC2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)CN1CCNC(=O)C1
• InChI: InChI=1S/C21H30N4O3/c1-28-19-6-3-16(4-7-19)10-24-11-17-2-5-18(13-24)25(12-17)21(27)15-23-9-8-22-20(26)14-23/h3-4,6-7,17-18H,2,5,8-15H2,1H3,(H,22,26)/t17-,18+/m0/s1
• InChIKey: DRGOJXFUAHOPNI-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.230537
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6303685
• LogD (pH = 7.4): -0.80533385
• Log P: 0.01576169
• 摩尔折射率: 107.4701 cm^3
• 极化性: 41.914906 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.38
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5