3-(1,4-dioxan-2-ylmethyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 418140
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1(C(=O)N(C2(C1=O)CCNCC2)CCc1ccccc1)CC1OCCOC1
• Canonical SMILES: O=C1N(CC2COCCO2)C(=O)C2(N1CCc1ccccc1)CCNCC2
• InChI: InChI=1S/C20H27N3O4/c24-18-20(7-9-21-10-8-20)23(11-6-16-4-2-1-3-5-16)19(25)22(18)14-17-15-26-12-13-27-17/h1-5,17,21H,6-15H2
• InChIKey: VGDJTMNTDLQIDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,4-dioxan-2-ylmethyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(1,4-dioxan-2-ylmethyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(1,4-dioxan-2-ylmethyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5428524
• LogD (pH = 7.4): -1.8451288
• Log P: 0.6764624
• 摩尔折射率: 100.1915 cm^3
• 极化性: 39.277073 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.85
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5