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

• ChemBase编号: 774673
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N1CCN(CCC1)C)C=C3)C(CC)CC
• Canonical SMILES: CCC(N1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N1CCCN(CC1)C)CC
• InChI: InChI=1S/C20H31N3O3/c1-4-14(5-2)23-13-20-8-7-15(26-20)16(17(20)19(23)25)18(24)22-10-6-9-21(3)11-12-22/h7-8,14-17H,4-6,9-13H2,1-3H3/t15-,16?,17?,20-/m0/s1
• InChIKey: QNIISZIIRGJVBZ-QVUWHDNHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-6-(4-methyl-1,4-diazepane-1-carbonyl)-3-(pentan-3-yl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• IUPAC传统名: (1R,7S)-6-(4-methyl-1,4-diazepane-1-carbonyl)-3-(pentan-3-yl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• 别名: (3aR*,6S*)-2-(1-ethylpropyl)-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: 16.35885
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8904703
• LogD (pH = 7.4): -0.13364072
• Log P: 0.52144563
• 摩尔折射率: 100.698 cm^3
• 极化性: 39.057144 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -2.97
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4