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

• ChemBase编号: 502947
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC1CC=CCC1)CCOC)Cc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)CC1CCC=CC1)Cc1cccnc1
• InChI: InChI=1S/C23H32N4O3/c1-30-15-14-27-22(29)26(18-20-8-5-11-24-16-20)21(28)23(27)9-12-25(13-10-23)17-19-6-3-2-4-7-19/h2-3,5,8,11,16,19H,4,6-7,9-10,12-15,17-18H2,1H3
• InChIKey: JVNZDKADPXEIKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(cyclohex-3-en-1-ylmethyl)-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(cyclohex-3-en-1-ylmethyl)-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3-cyclohexen-1-ylmethyl)-1-(2-methoxyethyl)-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): -2.0638893
• LogD (pH = 7.4): -1.053975
• Log P: 1.4642718
• 摩尔折射率: 116.6912 cm^3
• 极化性: 44.788773 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.53
• LOG S: -2.76
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6