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

• ChemBase编号: 491957
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: C12C(C(=O)N3CCN(CCC3)CC)[C@H]3O[C@]1(CN(C2=O)Cc1cc(c(cc1)C)C)C=C3
• Canonical SMILES: CCN1CCCN(CC1)C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1ccc(c(c1)C)C)O2
• InChI: InChI=1S/C25H33N3O3/c1-4-26-10-5-11-27(13-12-26)23(29)21-20-8-9-25(31-20)16-28(24(30)22(21)25)15-19-7-6-17(2)18(3)14-19/h6-9,14,20-22H,4-5,10-13,15-16H2,1-3H3/t20-,21?,22?,25-/m0/s1
• InChIKey: LYGNIDUYNAQGKK-JDEYNBIPSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-[(3,4-dimethylphenyl)methyl]-6-(4-ethyl-1,4-diazepane-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• IUPAC传统名: (1R,7S)-3-[(3,4-dimethylphenyl)methyl]-6-(4-ethyl-1,4-diazepane-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• 别名: (3aR*,6S*)-2-(3,4-dimethylbenzyl)-7-[(4-ethyl-1,4-diazepan-1-yl)carbonyl]-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• Acid pKa: 16.350306
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.836023
• LogD (pH = 7.4): 0.93808013
• Log P: 1.8111417
• 摩尔折射率: 121.9262 cm^3
• 极化性: 46.6411 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 3.4
• LOG S: -3.31
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4