1-methyl-3-(naphthalen-2-ylmethyl)-8-(quinolin-5-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 334179
• 分子式: C29H28N4O2
• 平均质量: 464.55822
• 单一同位素质量: 464.22122616
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c3c(nccc3)ccc1)CC2)C)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C1N(Cc2ccc3c(c2)cccc3)C(=O)C2(N1C)CCN(CC2)Cc1cccc2c1cccn2
• InChI: InChI=1S/C29H28N4O2/c1-31-28(35)33(19-21-11-12-22-6-2-3-7-23(22)18-21)27(34)29(31)13-16-32(17-14-29)20-24-8-4-10-26-25(24)9-5-15-30-26/h2-12,15,18H,13-14,16-17,19-20H2,1H3
• InChIKey: KSTCPDLXEOTRNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(naphthalen-2-ylmethyl)-8-(quinolin-5-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-methyl-3-(naphthalen-2-ylmethyl)-8-(quinolin-5-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-methyl-3-(2-naphthylmethyl)-8-(5-quinolinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.57627046
• LogD (pH = 7.4): 2.0922997
• Log P: 3.8481627
• 摩尔折射率: 135.9271 cm^3
• 极化性: 55.010902 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.66
• LOG S: -5.28
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4