1-benzyl-8-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 742324
• 分子式: C29H30N4O3
• 平均质量: 482.5735
• 单一同位素质量: 482.23179084
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(OCC2)cc1)Cc1ccccc1)Cc1ncccc1
• Canonical SMILES: O=C1N(Cc2ccccn2)C(=O)C2(N1Cc1ccccc1)CCN(CC2)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C29H30N4O3/c34-27-29(12-15-31(16-13-29)19-23-9-10-26-24(18-23)11-17-36-26)33(20-22-6-2-1-3-7-22)28(35)32(27)21-25-8-4-5-14-30-25/h1-10,14,18H,11-13,15-17,19-21H2
• InChIKey: GRFWBISBBCFRCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-8-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-8-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-8-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(2-pyridinylmethyl)-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): 0.2451714
• LogD (pH = 7.4): 2.0055683
• Log P: 3.171521
• 摩尔折射率: 137.2619 cm^3
• 极化性: 53.063503 Å^3
• 极化表面积: 65.98 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: 2.82
• LOG S: -4.6
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6