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

• ChemBase编号: 690104
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1Cc3c(CC1)cccc3)CC2)C)Cc1cnccc1
• Canonical SMILES: O=C1N(Cc2cccnc2)C(=O)C2(N1C)CCN(CC2)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H28N4O2/c1-26-23(30)28(17-18-5-4-12-25-16-18)22(29)24(26)10-13-27(14-11-24)21-9-8-19-6-2-3-7-20(19)15-21/h2-7,12,16,21H,8-11,13-15,17H2,1H3
• InChIKey: TZNCXAPTCFWDCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(pyridin-3-ylmethyl)-8-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-methyl-3-(pyridin-3-ylmethyl)-8-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-methyl-3-(3-pyridinylmethyl)-8-(1,2,3,4-tetrahydro-2-naphthalenyl)-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): -1.1581062
• LogD (pH = 7.4): 0.13932903
• Log P: 2.3162441
• 摩尔折射率: 115.7345 cm^3
• 极化性: 44.562252 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.96
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3