1,3-dimethyl-8-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 525277
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C(=O)C1Cc3c(OCC1)cccc3)CC2)C)C
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)N1CCC2(CC1)N(C)C(=O)N(C2=O)C
• InChI: InChI=1S/C20H25N3O4/c1-21-18(25)20(22(2)19(21)26)8-10-23(11-9-20)17(24)15-7-12-27-16-6-4-3-5-14(16)13-15/h3-6,15H,7-13H2,1-2H3
• InChIKey: QSSPALDJEBPZTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-8-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1,3-dimethyl-8-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1,3-dimethyl-8-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylcarbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.66966933
• LogD (pH = 7.4): 0.66966987
• Log P: 0.66966987
• 摩尔折射率: 99.2306 cm^3
• 极化性: 38.267784 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.29
• LOG S: -3.01
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 1