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

• ChemBase编号: 362354
• 分子式: C27H29N3O3
• 平均质量: 443.53746
• 单一同位素质量: 443.2208918
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(OC)ccc1)C)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COc1cccc(c1)CN1CCC2(CC1)N(C)C(=O)N(C2=O)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C27H29N3O3/c1-28-26(32)30(19-21-10-11-22-7-3-4-8-23(22)16-21)25(31)27(28)12-14-29(15-13-27)18-20-6-5-9-24(17-20)33-2/h3-11,16-17H,12-15,18-19H2,1-2H3
• InChIKey: HKINBCCBYQGKIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-methoxyphenyl)methyl]-1-methyl-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(3-methoxyphenyl)methyl]-1-methyl-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3-methoxybenzyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.64840853
• LogD (pH = 7.4): 2.3977227
• Log P: 3.5328367
• 摩尔折射率: 128.469 cm^3
• 极化性: 50.85576 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 3.69
• LOG S: -4.59
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4