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

• ChemBase编号: 695209
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: C12C(C(=O)N3CCN(CCC3)C)[C@H]3O[C@]1(CN(C2=O)CC(CC)CC)C=C3
• Canonical SMILES: CCC(CN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N1CCCN(CC1)C)CC
• InChI: InChI=1S/C21H33N3O3/c1-4-15(5-2)13-24-14-21-8-7-16(27-21)17(18(21)20(24)26)19(25)23-10-6-9-22(3)11-12-23/h7-8,15-18H,4-6,9-14H2,1-3H3/t16-,17?,18?,21-/m0/s1
• InChIKey: WTMKHBUTNXYQRZ-RJPLPAITSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-(2-ethylbutyl)-6-(4-methyl-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-ethylbutyl)-6-(4-methyl-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-ethylbutyl)-7-[(4-methyl-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: 16.378294
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5754576
• LogD (pH = 7.4): 0.18137202
• Log P: 0.8364583
• 摩尔折射率: 105.4288 cm^3
• 极化性: 40.895245 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.49
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5