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

• ChemBase编号: 549124
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: C12C(C(=O)N3CCN(CCC3)C)[C@H]3O[C@]1(CN(C2=O)Cc1c(ccc(c1)C)C)C=C3
• Canonical SMILES: CN1CCCN(CC1)C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1cc(C)ccc1C)O2
• InChI: InChI=1S/C24H31N3O3/c1-16-5-6-17(2)18(13-16)14-27-15-24-8-7-19(30-24)20(21(24)23(27)29)22(28)26-10-4-9-25(3)11-12-26/h5-8,13,19-21H,4,9-12,14-15H2,1-3H3/t19-,20?,21?,24-/m0/s1
• InChIKey: FQPJGMRWMSXWPR-YOTFRABOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-[(2,5-dimethylphenyl)methyl]-6-(4-methyl-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-[(2,5-dimethylphenyl)methyl]-6-(4-methyl-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-(2,5-dimethylbenzyl)-7-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• LogD (pH = 5.5): -0.9575821
• LogD (pH = 7.4): 0.7992474
• Log P: 1.4543338
• 摩尔折射率: 117.1776 cm^3
• 极化性: 44.80067 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 16.350243
• 质子受体: 4
• 质子供体: 0

Provided by Chembridge

• Log P: 2.87
• LOG S: -2.79
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0