(1S,2R,3R,13R,14R,16S)-3-(adamantane-1-carbonyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one

• ChemBase编号: 180703
• 分子式: C27H29NO4
• 平均质量: 431.52346
• 单一同位素质量: 431.20965841
• SMILES: N12[C@H]([C@H]3[C@H]([C@@H]1c1c(C=C2)cccc1)C(=O)[C@@H]1O[C@@H]3CO1)C(=O)C12CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C1[C@H]2OC[C@@H](O2)[C@@H]2[C@@H]1[C@H]1N([C@H]2C(=O)C23CC4CC(C3)CC(C2)C4)C=Cc2c1cccc2
• InChI: InChI=1S/C27H29NO4/c29-24-21-20(19-13-31-26(24)32-19)23(28-6-5-17-3-1-2-4-18(17)22(21)28)25(30)27-10-14-7-15(11-27)9-16(8-14)12-27/h1-6,14-16,19-23,26H,7-13H2/t14?,15?,16?,19-,20-,21-,22+,23-,26+,27?/m1/s1
• InChIKey: WOZWCEATMHSNJX-JOFNGKCKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,3R,13R,14R,16S)-3-(adamantane-1-carbonyl)-17,19-dioxa-4-azapentacyclo[14.2.1.0^2,^1^4.0^4,^1^3.0^7,^1^2]nonadeca-5,7,9,11-tetraen-15-one
• IUPAC传统名: (1S,2R,3R,13R,14R,16S)-3-(adamantane-1-carbonyl)-17,19-dioxa-4-azapentacyclo[14.2.1.0^2,^1^4.0^4,^1^3.0^7,^1^2]nonadeca-5,7,9,11-tetraen-15-one

登记号

• PubChem SID: 164236613
• PubChem CID: 16395037

理论计算性质

• Acid pKa: 13.305997
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5080419
• LogD (pH = 7.4): 4.1018085
• Log P: 4.4026747
• 摩尔折射率: 118.1216 cm^3
• 极化性: 46.39815 Å^3
• 极化表面积: 55.84 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