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

• ChemBase编号: 708152
• 分子式: C22H31N3O4
• 平均质量: 401.49924
• 单一同位素质量: 401.23145649
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N1CC(=O)N(CC1)CC)C=C3)C1CCCCCC1
• Canonical SMILES: CCN1CCN(CC1=O)C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)C1CCCCCC1)O2
• InChI: InChI=1S/C22H31N3O4/c1-2-23-11-12-24(13-17(23)26)20(27)18-16-9-10-22(29-16)14-25(21(28)19(18)22)15-7-5-3-4-6-8-15/h9-10,15-16,18-19H,2-8,11-14H2,1H3/t16-,18?,19?,22-/m0/s1
• InChIKey: PEORKYMLNHPCAO-PJJFEIACSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 0.34345356
• Log P: 0.34345356
• 摩尔折射率: 107.6621 cm^3
• 极化性: 41.729645 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 16.345453
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.34345347

Provided by Chembridge

• Log P: 2.06
• LOG S: -3.14
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0