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

• ChemBase编号: 562390
• 分子式: C22H25N3O4
• 平均质量: 395.4516
• 单一同位素质量: 395.1845063
• SMILES: C12C(C(=O)N3CC(=O)NCC3)[C@H]3O[C@]1(CN(C2=O)Cc1c(ccc(c1)C)C)C=C3
• Canonical SMILES: O=C1NCCN(C1)C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1cc(C)ccc1C)O2
• InChI: InChI=1S/C22H25N3O4/c1-13-3-4-14(2)15(9-13)10-25-12-22-6-5-16(29-22)18(19(22)21(25)28)20(27)24-8-7-23-17(26)11-24/h3-6,9,16,18-19H,7-8,10-12H2,1-2H3,(H,23,26)/t16-,18?,19?,22-/m0/s1
• InChIKey: ZNJDCRBCONETRC-PJJFEIACSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.838366
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2704462
• LogD (pH = 7.4): 0.2704461
• Log P: 0.27044624
• 摩尔折射率: 107.0966 cm^3
• 极化性: 40.835835 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.53
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3