8-(cyclohex-3-en-1-ylmethyl)-1-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 639707
• 分子式: C24H34N4O3
• 平均质量: 426.55176
• 单一同位素质量: 426.26309097
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC1CC=CCC1)CCCOC)Cc1ncccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)CC1CCC=CC1)Cc1ccccn1
• InChI: InChI=1S/C24H34N4O3/c1-31-17-7-14-28-23(30)27(19-21-10-5-6-13-25-21)22(29)24(28)11-15-26(16-12-24)18-20-8-3-2-4-9-20/h2-3,5-6,10,13,20H,4,7-9,11-12,14-19H2,1H3
• InChIKey: HSZFQQKLIQQREU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(cyclohex-3-en-1-ylmethyl)-1-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(cyclohex-3-en-1-ylmethyl)-1-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3-cyclohexen-1-ylmethyl)-1-(3-methoxypropyl)-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): -1.8678098
• LogD (pH = 7.4): -0.9117627
• Log P: 1.6057034
• 摩尔折射率: 121.0344 cm^3
• 极化性: 46.629093 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.41
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7