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

• ChemBase编号: 360456
• 分子式: C27H31N5O2
• 平均质量: 457.56734
• 单一同位素质量: 457.24777526
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c3c(ncc1)cccc3)CC2)CC(C)C)Cc1ncccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccnc2c1cccc2)Cc1ccccn1)C
• InChI: InChI=1S/C27H31N5O2/c1-20(2)17-32-26(34)31(19-22-7-5-6-13-28-22)25(33)27(32)11-15-30(16-12-27)18-21-10-14-29-24-9-4-3-8-23(21)24/h3-10,13-14,20H,11-12,15-19H2,1-2H3
• InChIKey: NWBHKWLVICKGIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-8-(quinolin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-8-(quinolin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-3-(2-pyridinylmethyl)-8-(4-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): -0.27601898
• LogD (pH = 7.4): 1.3125948
• Log P: 2.9667885
• 摩尔折射率: 130.542 cm^3
• 极化性: 52.06979 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: 2.44
• LOG S: -4.19
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5