N-[2-(furan-2-ylmethyl)cyclopentyl]-4-oxo-4-[(9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanamide

• ChemBase编号: 181342
• 分子式: C25H31N3O4
• 平均质量: 437.53134
• 单一同位素质量: 437.23145649
• SMILES: n12c(C3CN(C(=O)CCC(=O)NC4C(Cc5occc5)CCC4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(NC1CCCC1Cc1ccco1)CCC(=O)N1C[C@H]2CC(C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C25H31N3O4/c29-23(26-21-6-1-4-18(21)13-20-5-3-11-32-20)9-10-24(30)27-14-17-12-19(16-27)22-7-2-8-25(31)28(22)15-17/h2-3,5,7-8,11,17-19,21H,1,4,6,9-10,12-16H2,(H,26,29)/t17-,18?,19?,21?/m1/s1
• InChIKey: AUDRWADRXKYILE-PMRGXDQWSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(furan-2-ylmethyl)cyclopentyl]-4-oxo-4-[(9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]butanamide
• IUPAC传统名: N-[2-(furan-2-ylmethyl)cyclopentyl]-4-oxo-4-[(9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]butanamide

登记号

• PubChem SID: 164237252
• PubChem CID: 16395181

理论计算性质

• Acid pKa: 15.353814
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.77406895
• LogD (pH = 7.4): 0.77407134
• Log P: 0.7740714
• 摩尔折射率: 122.2321 cm^3
• 极化性: 46.11829 Å^3
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds