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

• ChemBase编号: 360631
• 分子式: C22H26N2O5
• 平均质量: 398.45224
• 单一同位素质量: 398.18417194
• SMILES: C12C(C(=O)N3CCCOCC3)[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)N1CCOCCC1
• InChI: InChI=1S/C22H26N2O5/c1-27-16-5-2-4-15(12-16)13-24-14-22-7-6-17(29-22)18(19(22)21(24)26)20(25)23-8-3-10-28-11-9-23/h2,4-7,12,17-19H,3,8-11,13-14H2,1H3/t17-,18?,19?,22-/m0/s1
• InChIKey: RVDRDCNYYAWYGO-HXTDOEILSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-[(3-methoxyphenyl)methyl]-6-(1,4-oxazepane-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-(1,4-oxazepane-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-(1,4-oxazepan-4-ylcarbonyl)-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• Acid pKa: 16.348934
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.20419951
• LogD (pH = 7.4): 0.20419966
• Log P: 0.20419966
• 摩尔折射率: 106.5828 cm^3
• 极化性: 41.152218 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: 1.68
• LOG S: -3.18
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 4