1-(2-methoxyethyl)-8-[3-(5-methylfuran-2-yl)butyl]-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 399952
• 分子式: C25H34N4O4
• 平均质量: 454.56186
• 单一同位素质量: 454.25800559
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCC(c1oc(cc1)C)C)CCOC)Cc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)CCC(c1ccc(o1)C)C)Cc1cccnc1
• InChI: InChI=1S/C25H34N4O4/c1-19(22-7-6-20(2)33-22)8-12-27-13-9-25(10-14-27)23(30)28(18-21-5-4-11-26-17-21)24(31)29(25)15-16-32-3/h4-7,11,17,19H,8-10,12-16,18H2,1-3H3
• InChIKey: NQBRFVNWLVESQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-8-[3-(5-methylfuran-2-yl)butyl]-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-8-[3-(5-methylfuran-2-yl)butyl]-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-methoxyethyl)-8-[3-(5-methyl-2-furyl)butyl]-3-(3-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): -1.6685424
• LogD (pH = 7.4): -0.039266385
• Log P: 1.6384864
• 摩尔折射率: 125.9644 cm^3
• 极化性: 48.39551 Å^3
• 极化表面积: 79.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.59
• 极化表面积: 79.12 Å^2
• 可自由旋转的化学键: 8