7-({7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl}methyl)-4-(2-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 314462
• 分子式: C27H37N3O
• 平均质量: 419.60218
• 单一同位素质量: 419.29366282
• SMILES: c12c(OCCN(C1)CCc1ccccc1)ccc(c2)CN1CC2(CN(CC2)CC)CC1
• Canonical SMILES: CCN1CCC2(C1)CCN(C2)Cc1ccc2c(c1)CN(CCO2)CCc1ccccc1
• InChI: InChI=1S/C27H37N3O/c1-2-28-14-11-27(21-28)12-15-30(22-27)19-24-8-9-26-25(18-24)20-29(16-17-31-26)13-10-23-6-4-3-5-7-23/h3-9,18H,2,10-17,19-22H2,1H3
• InChIKey: PXQKYMOPHLZKKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-({7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl}methyl)-4-(2-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-({7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl}methyl)-4-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-[(7-ethyl-2,7-diazaspiro[4.4]non-2-yl)methyl]-4-(2-phenylethyl)-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): -3.7969358
• LogD (pH = 7.4): 0.18861206
• Log P: 3.999999
• 摩尔折射率: 129.9344 cm^3
• 极化性: 50.5922 Å^3
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.93
• LOG S: -2.83
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 5