3-[2-(dimethylamino)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-8-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 441273
• 分子式: C26H35N5O3
• 平均质量: 465.5878
• 单一同位素质量: 465.27399001
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cnccc1)CCc1ccc(cc1)OC)CCN(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccnc1)CCN(C)C
• InChI: InChI=1S/C26H35N5O3/c1-28(2)17-18-30-24(32)26(11-15-29(16-12-26)20-22-5-4-13-27-19-22)31(25(30)33)14-10-21-6-8-23(34-3)9-7-21/h4-9,13,19H,10-12,14-18,20H2,1-3H3
• InChIKey: HUIOKYWOBMQBKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-8-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-8-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-8-(3-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.8881216
• LogD (pH = 7.4): -0.3663945
• Log P: 1.6329932
• 摩尔折射率: 132.636 cm^3
• 极化性: 51.33244 Å^3
• 极化表面积: 69.22 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: 1.95
• LOG S: -1.81
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7