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

• ChemBase编号: 612594
• 分子式: C23H27N3O4
• 平均质量: 409.47818
• 单一同位素质量: 409.20015636
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N1CCC(=O)NCC1)C=C3)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C1NCCN(CC1)C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)c1ccc(cc1)C(C)C)O2
• InChI: InChI=1S/C23H27N3O4/c1-14(2)15-3-5-16(6-4-15)26-13-23-9-7-17(30-23)19(20(23)22(26)29)21(28)25-11-8-18(27)24-10-12-25/h3-7,9,14,17,19-20H,8,10-13H2,1-2H3,(H,24,27)/t17-,19?,20?,23-/m0/s1
• InChIKey: QIMIJLXKHDAPTN-AFIMQMJHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-6-(5-oxo-1,4-diazepane-1-carbonyl)-3-[4-(propan-2-yl)phenyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• IUPAC传统名: (1R,7S)-3-(4-isopropylphenyl)-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-(4-isopropylphenyl)-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: 13.055038
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.65911055
• LogD (pH = 7.4): 0.6591097
• Log P: 0.65911067
• 摩尔折射率: 111.0694 cm^3
• 极化性: 42.734818 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: 1.1
• LOG S: -3.11
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3