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

• ChemBase编号: 723104
• 分子式: C28H31N3O3
• 平均质量: 457.56404
• 单一同位素质量: 457.23654187
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(OC)ccc1)CC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: COc1cccc(c1)CN1CCC2(CC1)C(=O)N(C(=O)N2CC)Cc1cccc2c1cccc2
• InChI: InChI=1S/C28H31N3O3/c1-3-31-27(33)30(20-23-11-7-10-22-9-4-5-13-25(22)23)26(32)28(31)14-16-29(17-15-28)19-21-8-6-12-24(18-21)34-2/h4-13,18H,3,14-17,19-20H2,1-2H3
• InChIKey: RKEGCCHPJFLFSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-[(3-methoxyphenyl)methyl]-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-[(3-methoxyphenyl)methyl]-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-(3-methoxybenzyl)-3-(1-naphthylmethyl)-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): 1.0339913
• LogD (pH = 7.4): 2.7891233
• Log P: 3.8896446
• 摩尔折射率: 133.2176 cm^3
• 极化性: 52.701534 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.22
• LOG S: -4.44
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4