3-[2-(dimethylamino)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-8-(5-methylhex-5-en-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 328995
• 分子式: C27H42N4O3
• 平均质量: 470.64738
• 单一同位素质量: 470.32569122
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CCC(=C)C)C)CCc1ccc(cc1)OC)CCN(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)C(CCC(=C)C)C)CCN(C)C
• InChI: InChI=1S/C27H42N4O3/c1-21(2)7-8-22(3)29-17-14-27(15-18-29)25(32)30(20-19-28(4)5)26(33)31(27)16-13-23-9-11-24(34-6)12-10-23/h9-12,22H,1,7-8,13-20H2,2-6H3
• InChIKey: AIJFSESANKOVEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-8-(5-methylhex-5-en-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-8-(5-methylhex-5-en-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-8-(1,4-dimethyl-4-penten-1-yl)-1-[2-(4-methoxyphenyl)ethyl]-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): -3.078528
• LogD (pH = 7.4): -0.25132963
• Log P: 3.2506084
• 摩尔折射率: 137.3998 cm^3
• 极化性: 53.448925 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.83
• LOG S: -2.7
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 9