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

• ChemBase编号: 392710
• 分子式: C22H25N3O5
• 平均质量: 411.451
• 单一同位素质量: 411.17942092
• SMILES: C12C(C(=O)N3CCC(=O)NCC3)[C@H]3O[C@]1(CN(C2=O)CCOc1ccccc1)C=C3
• Canonical SMILES: O=C1NCCN(CC1)C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)CCOc1ccccc1)O2
• InChI: InChI=1S/C22H25N3O5/c26-17-7-10-24(11-9-23-17)20(27)18-16-6-8-22(30-16)14-25(21(28)19(18)22)12-13-29-15-4-2-1-3-5-15/h1-6,8,16,18-19H,7,9-14H2,(H,23,26)/t16-,18?,19?,22-/m0/s1
• InChIKey: HKSCAAPKYNWPDJ-PJJFEIACSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.11633
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.59980744
• LogD (pH = 7.4): -0.5998074
• Log P: -0.5998073
• 摩尔折射率: 107.6532 cm^3
• 极化性: 41.69682 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.13
• LOG S: -2.15
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5