methyl (2S,3R)-3-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: 120307
• 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)[C@@H](CC)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CC[C@H]([C@@H](C(=O)OC)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C
• InChI: InChI=1S/C19H27N3O4/c1-4-12(2)17(18(24)26-3)20-19(25)21-9-13-8-14(11-21)15-6-5-7-16(23)22(15)10-13/h5-7,12-14,17H,4,8-11H2,1-3H3,(H,20,25)/t12-,13?,14?,17+/m1/s1
• InChIKey: BBBLNHXITNZBEV-WNZJFKNXSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,3R)-3-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,3R)-3-methyl-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonylamino]pentanoate
• 别名: (2S,3R)-methyl 3-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: 162214660
• PubChem CID: 6568860

理论计算性质

• Acid pKa: 14.775433
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7449241
• LogD (pH = 7.4): 0.74492466
• Log P: 0.74492466
• 摩尔折射率: 99.0118 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