1-benzyl-3-(pyridin-2-ylmethyl)-8-(quinolin-6-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 317457
• 分子式: C30H29N5O2
• 平均质量: 491.58356
• 单一同位素质量: 491.23212519
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(nccc2)cc1)Cc1ccccc1)Cc1ncccc1
• Canonical SMILES: O=C1N(Cc2ccccn2)C(=O)C2(N1Cc1ccccc1)CCN(CC2)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C30H29N5O2/c36-28-30(13-17-33(18-14-30)20-24-11-12-27-25(19-24)9-6-16-32-27)35(21-23-7-2-1-3-8-23)29(37)34(28)22-26-10-4-5-15-31-26/h1-12,15-16,19H,13-14,17-18,20-22H2
• InChIKey: SKNRYSBKFXURAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-3-(pyridin-2-ylmethyl)-8-(quinolin-6-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-3-(pyridin-2-ylmethyl)-8-(quinolin-6-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-3-(2-pyridinylmethyl)-8-(6-quinolinylmethyl)-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): 0.31609198
• LogD (pH = 7.4): 2.0141
• Log P: 3.4469583
• 摩尔折射率: 141.4104 cm^3
• 极化性: 56.149937 Å^3
• 极化表面积: 69.64 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: 5
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.97
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6