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

• ChemBase编号: 656995
• 分子式: C30H35N3O4
• 平均质量: 501.6166
• 单一同位素质量: 501.26275662
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(OC)ccc1)CCCOC)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)OC)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C30H35N3O4/c1-36-18-6-15-33-29(35)32(22-24-11-12-25-8-3-4-9-26(25)19-24)28(34)30(33)13-16-31(17-14-30)21-23-7-5-10-27(20-23)37-2/h3-5,7-12,19-20H,6,13-18,21-22H2,1-2H3
• InChIKey: YBBFQNVCYWWQSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-methoxyphenyl)methyl]-1-(3-methoxypropyl)-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(3-methoxyphenyl)methyl]-1-(3-methoxypropyl)-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3-methoxybenzyl)-1-(3-methoxypropyl)-3-(2-naphthylmethyl)-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: 0
• LogD (pH = 5.5): 0.6901677
• LogD (pH = 7.4): 2.4452999
• Log P: 3.545821
• 摩尔折射率: 144.3779 cm^3
• 极化性: 57.063972 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.06
• LOG S: -4.65
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7