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

• ChemBase编号: 514627
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: C12C(C(=O)N3CCN(CCC3)CC)[C@H]3O[C@]1(CN(C2=O)CCOCC)C=C3
• Canonical SMILES: CCOCCN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N1CCCN(CC1)CC
• InChI: InChI=1S/C20H31N3O4/c1-3-21-8-5-9-22(11-10-21)18(24)16-15-6-7-20(27-15)14-23(12-13-26-4-2)19(25)17(16)20/h6-7,15-17H,3-5,8-14H2,1-2H3/t15-,16?,17?,20-/m0/s1
• InChIKey: HETBPMMBQLMSNW-QVUWHDNHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-(2-ethoxyethyl)-6-(4-ethyl-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-ethoxyethyl)-6-(4-ethyl-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-ethoxyethyl)-7-[(4-ethyl-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: 16.365725
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.2775064
• LogD (pH = 7.4): -1.5034033
• Log P: -0.63034177
• 摩尔折射率: 103.0233 cm^3
• 极化性: 39.771202 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.08
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6