1-methyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 321604
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: C12(N(CCN(C1)CC1Cc3c(OCC1)cccc3)C)CCNCC2
• Canonical SMILES: CN1CCN(CC21CCNCC2)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H31N3O/c1-22-11-12-23(16-20(22)7-9-21-10-8-20)15-17-6-13-24-19-5-3-2-4-18(19)14-17/h2-5,17,21H,6-16H2,1H3
• InChIKey: QJJRBRHXMWAYDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 1-methyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4,9-triazaspiro[5.5]undecane
• 别名: 1-methyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.874732
• LogD (pH = 7.4): -3.2778025
• Log P: 1.7962877
• 摩尔折射率: 99.256 cm^3
• 极化性: 39.126972 Å^3
• 极化表面积: 27.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -2.92
• 极化表面积: 27.74 Å^2
• 可自由旋转的化学键: 2