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

• ChemBase编号: 521289
• 分子式: C23H27N3O2S
• 平均质量: 409.54438
• 单一同位素质量: 409.18239812
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSC1)C)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C1N(Cc2ccc3c(c2)cccc3)C(=O)C2(N1C)CCN(CC2)C1CCSC1
• InChI: InChI=1S/C23H27N3O2S/c1-24-22(28)26(15-17-6-7-18-4-2-3-5-19(18)14-17)21(27)23(24)9-11-25(12-10-23)20-8-13-29-16-20/h2-7,14,20H,8-13,15-16H2,1H3
• InChIKey: PJXUKERIHJIRLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(naphthalen-2-ylmethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-methyl-3-(naphthalen-2-ylmethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-methyl-3-(2-naphthylmethyl)-8-(tetrahydro-3-thienyl)-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): -0.65408295
• LogD (pH = 7.4): 0.8791229
• Log P: 2.6028278
• 摩尔折射率: 117.1349 cm^3
• 极化性: 46.595844 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: 2.3
• LOG S: -4.62
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3