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

• ChemBase编号: 749219
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC1Cc2c(OCC1)cccc2)C)C
• Canonical SMILES: O=C1N(C)C(=O)C2(N1C)CCN(CC2)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H27N3O3/c1-21-18(24)20(22(2)19(21)25)8-10-23(11-9-20)14-15-7-12-26-17-6-4-3-5-16(17)13-15/h3-6,15H,7-14H2,1-2H3
• InChIKey: KANCIDKAKHXBGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-8-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1,3-dimethyl-8-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1,3-dimethyl-8-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-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): -1.9773246
• LogD (pH = 7.4): -0.8248906
• Log P: 1.4435565
• 摩尔折射率: 99.5022 cm^3
• 极化性: 38.475803 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 2.28
• LOG S: -3.75
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 2