(1R,7S)-3-cycloheptyl-6-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decane-4-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase编号: 744312
• 分子式: C24H32N2O4
• 平均质量: 412.52188
• 单一同位素质量: 412.23620751
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N1C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1)C=C3)C1CCCCCC1
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)C1CCCCCC1)O2)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C24H32N2O4/c27-22(25-11-15-16(12-25)18-8-7-17(15)29-18)20-19-9-10-24(30-19)13-26(23(28)21(20)24)14-5-3-1-2-4-6-14/h9-10,14-21H,1-8,11-13H2/t15-,16+,17+,18-,19-,20?,21?,24-/m0/s1
• InChIKey: OIDYHKGRIOREPZ-JVYUIZRBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-cycloheptyl-6-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• IUPAC传统名: (1R,7S)-3-cycloheptyl-6-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• 别名: (3aR*,6S*)-2-cycloheptyl-7-[(3aR*,4R*,7S*,7aS*)-octahydro-2H-4,7-epoxyisoindol-2-ylcarbonyl]-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• Acid pKa: 16.359453
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0723118
• LogD (pH = 7.4): 1.0723122
• Log P: 1.0723122
• 摩尔折射率: 110.6976 cm^3
• 极化性: 43.423862 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.03
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 2