1-{4-[(4-{spiro[2.4]heptane-1-carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 388267
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: C1(C2(C1)CCCC2)C(=O)N1Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)C)CC1
• Canonical SMILES: O=C(C1CC21CCCC2)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C24H33N3O3/c1-18(28)26-10-8-25(9-11-26)16-19-4-5-22-20(14-19)17-27(12-13-30-22)23(29)21-15-24(21)6-2-3-7-24/h4-5,14,21H,2-3,6-13,15-17H2,1H3
• InChIKey: XIPQCAAXYZQUDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-{spiro[2.4]heptane-1-carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(4-{spiro[2.4]heptane-1-carbonyl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]piperazin-1-yl}ethanone
• 别名: 7-[(4-acetyl-1-piperazinyl)methyl]-4-(spiro[2.4]hept-1-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.461182
• LogD (pH = 7.4): 1.5519861
• Log P: 1.6200253
• 摩尔折射率: 116.0528 cm^3
• 极化性: 45.175186 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.69
• LOG S: -1.25
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3