1-methyl-3-[3-(pyridin-4-yl)propyl]-8-(quinolin-6-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 828383
• 分子式: C26H29N5O2
• 平均质量: 443.54076
• 单一同位素质量: 443.23212519
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(nccc2)cc1)C)CCCc1ccncc1
• Canonical SMILES: O=C1N(CCCc2ccncc2)C(=O)C2(N1C)CCN(CC2)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C26H29N5O2/c1-29-25(33)31(15-3-4-20-8-13-27-14-9-20)24(32)26(29)10-16-30(17-11-26)19-21-6-7-23-22(18-21)5-2-12-28-23/h2,5-9,12-14,18H,3-4,10-11,15-17,19H2,1H3
• InChIKey: VUKHQEUNPIRZOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[3-(pyridin-4-yl)propyl]-8-(quinolin-6-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-methyl-3-[3-(pyridin-4-yl)propyl]-8-(quinolin-6-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-methyl-3-[3-(4-pyridinyl)propyl]-8-(6-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): -0.87047845
• LogD (pH = 7.4): 0.9166753
• Log P: 2.3742433
• 摩尔折射率: 126.676 cm^3
• 极化性: 50.226 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: 1.69
• LOG S: -4.4
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6