methyl 1-[(4-{spiro[2.5]octane-1-carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]piperidine-4-carboxylate

• ChemBase编号: 359317
• 分子式: C26H36N2O4
• 平均质量: 440.57504
• 单一同位素质量: 440.26750764
• SMILES: C1(C2(C1)CCCCC2)C(=O)N1Cc2c(OCC1)ccc(c2)CN1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)C1CC21CCCCC2
• InChI: InChI=1S/C26H36N2O4/c1-31-25(30)20-7-11-27(12-8-20)17-19-5-6-23-21(15-19)18-28(13-14-32-23)24(29)22-16-26(22)9-3-2-4-10-26/h5-6,15,20,22H,2-4,7-14,16-18H2,1H3
• InChIKey: YREQJMMLKZFJAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(4-{spiro[2.5]octane-1-carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]piperidine-4-carboxylate
• IUPAC传统名: methyl 1-[(4-{spiro[2.5]octane-1-carbonyl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]piperidine-4-carboxylate
• 别名: methyl 1-{[4-(spiro[2.5]oct-1-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9232221
• LogD (pH = 7.4): 2.656198
• Log P: 3.2095847
• 摩尔折射率: 123.4835 cm^3
• 极化性: 48.41517 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.27
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4