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

• ChemBase编号: 847121
• 分子式: C22H25N3O4
• 平均质量: 395.4516
• 单一同位素质量: 395.1845063
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N1CCC(=O)NCC1)C=C3)c1cc(c(cc1)C)C
• Canonical SMILES: O=C1NCCN(CC1)C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)c1ccc(c(c1)C)C)O2
• InChI: InChI=1S/C22H25N3O4/c1-13-3-4-15(11-14(13)2)25-12-22-7-5-16(29-22)18(19(22)21(25)28)20(27)24-9-6-17(26)23-8-10-24/h3-5,7,11,16,18-19H,6,8-10,12H2,1-2H3,(H,23,26)/t16-,18?,19?,22-/m0/s1
• InChIKey: PYNMTZYWJBPWGB-PJJFEIACSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-(3,4-dimethylphenyl)-6-(5-oxo-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)-6-(5-oxo-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-dimethylphenyl)-7-[(5-oxo-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: 13.057332
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4409442
• LogD (pH = 7.4): 0.44094336
• Log P: 0.4409443
• 摩尔折射率: 106.961 cm^3
• 极化性: 40.826122 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.7
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2