1-methyl-3-(naphthalen-2-ylmethyl)-8-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 699748
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(C)C)C)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CC(N1CCC2(CC1)C(=O)N(C(=O)N2C)Cc1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C22H27N3O2/c1-16(2)24-12-10-22(11-13-24)20(26)25(21(27)23(22)3)15-17-8-9-18-6-4-5-7-19(18)14-17/h4-9,14,16H,10-13,15H2,1-3H3
• InChIKey: WKZVNBGKXAGALP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(naphthalen-2-ylmethyl)-8-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-isopropyl-1-methyl-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-isopropyl-1-methyl-3-(2-naphthylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.554168
• LogD (pH = 7.4): 0.92835134
• Log P: 2.7394178
• 摩尔折射率: 106.5606 cm^3
• 极化性: 42.429943 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.82
• LOG S: -3.82
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2