methyl (2S)-4-methyl-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino}pentanoate

• ChemBase编号: 120302
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)OC)CC(C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COC(=O)[C@@H](NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)CC(C)C
• InChI: InChI=1S/C19H27N3O4/c1-12(2)7-15(18(24)26-3)20-19(25)21-9-13-8-14(11-21)16-5-4-6-17(23)22(16)10-13/h4-6,12-15H,7-11H2,1-3H3,(H,20,25)/t13?,14?,15-/m0/s1
• InChIKey: UBGWGSLTOWNMSA-NRXISQOPSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-4-methyl-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]amino}pentanoate
• IUPAC传统名: methyl (2S)-4-methyl-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonylamino]pentanoate
• 别名: (S)-methyl 4-methyl-2-((1R,5R)-8-oxo-2,3,4,5,6,8-hexahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocine-3-carboxamido)pentanoate

登记号

• PubChem SID: 162214655
• PubChem CID: 6570267

理论计算性质

• Acid pKa: 14.785362
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6669707
• LogD (pH = 7.4): 0.66697097
• Log P: 0.66697097
• 摩尔折射率: 99.0888 cm^3
• 极化性: 37.417732 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true