methyl 1-methoxy-2-oxo-8-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 524748
• 分子式: C22H29N3O6
• 平均质量: 431.48216
• 单一同位素质量: 431.20563566
• SMILES: C12(C(CC(=O)N1OC)C(=O)OC)CCN(C(=O)CN1Cc3c(OCC1)cccc3)CC2
• Canonical SMILES: CON1C(=O)CC(C21CCN(CC2)C(=O)CN1CCOc2c(C1)cccc2)C(=O)OC
• InChI: InChI=1S/C22H29N3O6/c1-29-21(28)17-13-19(26)25(30-2)22(17)7-9-24(10-8-22)20(27)15-23-11-12-31-18-6-4-3-5-16(18)14-23/h3-6,17H,7-15H2,1-2H3
• InChIKey: CJPLCSHXUQFFNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-methoxy-2-oxo-8-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-1-methoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylacetyl)-1-methoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.876945
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3421875
• LogD (pH = 7.4): -0.27912432
• Log P: -0.2160397
• 摩尔折射率: 111.5075 cm^3
• 极化性: 43.758575 Å^3
• 极化表面积: 88.62 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: 7
• 质子供体: 0
• Log P: 1.17
• LOG S: -3.34
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 5