8-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one

• ChemBase编号: 823028
• 分子式: C18H23NO4
• 平均质量: 317.37952
• 单一同位素质量: 317.16270822
• SMILES: C1(=O)OC2(CCN(CC3Cc4c(OCC3)cccc4)CC2)CO1
• Canonical SMILES: O=C1OCC2(O1)CCN(CC2)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H23NO4/c20-17-22-13-18(23-17)6-8-19(9-7-18)12-14-5-10-21-16-4-2-1-3-15(16)11-14/h1-4,14H,5-13H2
• InChIKey: TXBHJMIPWVNSPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8996426
• LogD (pH = 7.4): 0.29090038
• Log P: 2.512361
• 摩尔折射率: 85.5799 cm^3
• 极化性: 33.8351 Å^3
• 极化表面积: 48.0 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: 5
• 质子供体: 0
• Log P: 2.82
• LOG S: -2.92
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 2