(1R,7S)-3-[(3-methoxyphenyl)methyl]-6-(morpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase编号: 339493
• 分子式: C21H24N2O5
• 平均质量: 384.42566
• 单一同位素质量: 384.16852188
• SMILES: C12C(C(=O)N3CCOCC3)[C@H]3O[C@]1(CN(C2=O)Cc1cc(OC)ccc1)C=C3
• Canonical SMILES: COc1cccc(c1)CN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H24N2O5/c1-26-15-4-2-3-14(11-15)12-23-13-21-6-5-16(28-21)17(18(21)20(23)25)19(24)22-7-9-27-10-8-22/h2-6,11,16-18H,7-10,12-13H2,1H3/t16-,17?,18?,21-/m0/s1
• InChIKey: RFOBIMMTBWPOCG-RJPLPAITSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.346
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.14423986
• LogD (pH = 7.4): 0.14423992
• Log P: 0.14423992
• 摩尔折射率: 101.7174 cm^3
• 极化性: 39.31842 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.54
• LOG S: -2.65
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 4