1-benzyl-3-(pyridin-2-ylmethyl)-8-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 342872
• 分子式: C30H32N4O2
• 平均质量: 480.60068
• 单一同位素质量: 480.25252628
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1Cc3c(CC1)cccc3)CC2)Cc1ccccc1)Cc1ncccc1
• Canonical SMILES: O=C1N(Cc2ccccn2)C(=O)C2(N1Cc1ccccc1)CCN(CC2)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C30H32N4O2/c35-28-30(15-18-32(19-16-30)27-14-13-24-10-4-5-11-25(24)20-27)34(21-23-8-2-1-3-9-23)29(36)33(28)22-26-12-6-7-17-31-26/h1-12,17,27H,13-16,18-22H2
• InChIKey: RSFMJWNKUMUUKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-3-(pyridin-2-ylmethyl)-8-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-3-(pyridin-2-ylmethyl)-8-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-3-(2-pyridinylmethyl)-8-(1,2,3,4-tetrahydro-2-naphthalenyl)-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): 0.7099522
• LogD (pH = 7.4): 1.9797409
• Log P: 4.122189
• 摩尔折射率: 139.8249 cm^3
• 极化性: 54.162983 Å^3
• 极化表面积: 56.75 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: 3.26
• LOG S: -5.43
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5