8-(1-methoxypropan-2-yl)-1-(3-methylbutyl)-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 850566
• 分子式: C24H38N4O3
• 平均质量: 430.58352
• 单一同位素质量: 430.2943911
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(COC)C)CCC(C)C)CCCc1ccncc1
• Canonical SMILES: COCC(N1CCC2(CC1)C(=O)N(C(=O)N2CCC(C)C)CCCc1ccncc1)C
• InChI: InChI=1S/C24H38N4O3/c1-19(2)9-15-28-23(30)27(14-5-6-21-7-12-25-13-8-21)22(29)24(28)10-16-26(17-11-24)20(3)18-31-4/h7-8,12-13,19-20H,5-6,9-11,14-18H2,1-4H3
• InChIKey: ZHUOHOHWVYIXTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-methoxypropan-2-yl)-1-(3-methylbutyl)-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1-methoxypropan-2-yl)-1-(3-methylbutyl)-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2-methoxy-1-methylethyl)-1-(3-methylbutyl)-3-[3-(4-pyridinyl)propyl]-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): -0.763146
• LogD (pH = 7.4): 1.0083103
• Log P: 2.4726331
• 摩尔折射率: 122.0266 cm^3
• 极化性: 47.598854 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.8
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 8