1-{4-[(4-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 434276
• 分子式: C26H37N3O2
• 平均质量: 423.59088
• 单一同位素质量: 423.28857744
• SMILES: [C@H]12C(=CC[C@H](C1(C)C)C2)CN1Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C26H37N3O2/c1-19(30)29-10-8-27(9-11-29)16-20-4-7-25-22(14-20)18-28(12-13-31-25)17-21-5-6-23-15-24(21)26(23,2)3/h4-5,7,14,23-24H,6,8-13,15-18H2,1-3H3/t23-,24-/m0/s1
• InChIKey: OBTIDFSBXSMDHQ-ZEQRLZLVSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(4-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]piperazin-1-yl}ethanone
• 别名: 7-[(4-acetyl-1-piperazinyl)methyl]-4-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-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): -0.81850016
• LogD (pH = 7.4): 1.7590222
• Log P: 2.6403244
• 摩尔折射率: 126.1946 cm^3
• 极化性: 48.942936 Å^3
• 极化表面积: 36.02 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: 4.45
• LOG S: -1.91
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4