6-({1-[(1S,2Z,5R)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}amino)-2H-chromen-2-one

• ChemBase编号: 194533
• 分子式: C19H19NO3
• 平均质量: 309.35906
• 单一同位素质量: 309.13649347
• SMILES: [C@@H]12C([C@@H]1CC(=O)/C/2=C(\Nc1cc2c(oc(=O)cc2)cc1)/C)(C)C
• Canonical SMILES: O=c1ccc2c(o1)ccc(c2)N/C(=C/1\C(=O)C[C@@H]2[C@H]1C2(C)C)/C
• InChI: InChI=1S/C19H19NO3/c1-10(17-14(21)9-13-18(17)19(13,2)3)20-12-5-6-15-11(8-12)4-7-16(22)23-15/h4-8,13,18,20H,9H2,1-3H3/b17-10+/t13-,18-/m1/s1
• InChIKey: PNUQCGVJIJFTAX-UEUIVZJHSA-N

名称和登记号

名称

• IUPAC标准名: 6-({1-[(1S,2Z,5R)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}amino)-2H-chromen-2-one
• IUPAC传统名: 6-({1-[(1S,2Z,5R)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}amino)chromen-2-one

登记号

• PubChem SID: 164250443
• PubChem CID: 7069597

理论计算性质

• Acid pKa: 16.955034
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4740844
• LogD (pH = 7.4): 2.4740856
• Log P: 2.4740858
• 摩尔折射率: 91.0199 cm^3
• 极化性: 33.621895 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds