7-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,2,3,4-tetrahydroquinoxalin-2-one

• ChemBase编号: 671599
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)c2cc3NC(=O)CNc3cc2)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C1CNc2c(N1)cc(cc2)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C20H26N4O2/c25-19-8-21-17-6-4-15(7-18(17)22-19)20(26)24-11-14-3-5-16(12-24)23(10-14)9-13-1-2-13/h4,6-7,13-14,16,21H,1-3,5,8-12H2,(H,22,25)/t14-,16-/m1/s1
• InChIKey: VIDNAKMGZOVTMX-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC传统名: 7-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
• 别名: 7-{[(1R*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-3,4-dihydroquinoxalin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.866984
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3570864
• LogD (pH = 7.4): -0.80145705
• Log P: 0.88083875
• 摩尔折射率: 103.241 cm^3
• 极化性: 38.055157 Å^3
• 极化表面积: 64.68 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: 3
• 质子供体: 2
• Log P: 0.92
• LOG S: -2.57
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 3