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

• ChemBase编号: 422420
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N1CC(=O)NCC1)C=C3)C1CCCCCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)C1CCCCCC1)O2
• InChI: InChI=1S/C20H27N3O4/c24-15-11-22(10-9-21-15)18(25)16-14-7-8-20(27-14)12-23(19(26)17(16)20)13-5-3-1-2-4-6-13/h7-8,13-14,16-17H,1-6,9-12H2,(H,21,24)/t14-,16?,17?,20-/m0/s1
• InChIKey: UVHIOPOKFZBIEU-HPPGRZHZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-cycloheptyl-6-(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-(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-[(3-oxopiperazin-1-yl)carbonyl]-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• Acid pKa: 13.728754
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23703055
• LogD (pH = 7.4): -0.23703064
• Log P: -0.23703046
• 摩尔折射率: 98.0168 cm^3
• 极化性: 38.064556 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.33
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2