2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,8-diazaspiro[4.5]decane

• ChemBase编号: 613469
• 分子式: C19H28N2O
• 平均质量: 300.43842
• 单一同位素质量: 300.22016353
• SMILES: N1(CC2(CC1)CCNCC2)CC1Cc2c(OCC1)cccc2
• Canonical SMILES: N1CCC2(CC1)CCN(C2)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H28N2O/c1-2-4-18-17(3-1)13-16(5-12-22-18)14-21-11-8-19(15-21)6-9-20-10-7-19/h1-4,16,20H,5-15H2
• InChIKey: YKMHAPJCIKWKRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,8-diazaspiro[4.5]decane
• 别名: 2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• Log P: 2.3904681
• 摩尔折射率: 90.8008 cm^3
• 极化性: 35.75886 Å^3
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.327299
• LogD (pH = 7.4): -3.3059063

Provided by Chembridge

• Log P: 3.49
• LOG S: -3.36
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1