1-(3-methylbutyl)-3-(propan-2-yl)-8-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 339989
• 分子式: C25H37N3O2
• 平均质量: 411.58018
• 单一同位素质量: 411.28857744
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1Cc3c(CC1)cccc3)CC2)CCC(C)C)C(C)C
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)C1CCc2c(C1)cccc2)C(C)C)C
• InChI: InChI=1S/C25H37N3O2/c1-18(2)11-14-27-24(30)28(19(3)4)23(29)25(27)12-15-26(16-13-25)22-10-9-20-7-5-6-8-21(20)17-22/h5-8,18-19,22H,9-17H2,1-4H3
• InChIKey: OVBHYVRFRCUNKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylbutyl)-3-(propan-2-yl)-8-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-isopropyl-1-(3-methylbutyl)-8-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isopropyl-1-(3-methylbutyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8020563
• LogD (pH = 7.4): 2.0664747
• Log P: 4.1937447
• 摩尔折射率: 120.8684 cm^3
• 极化性: 46.921417 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.14
• LOG S: -5.44
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3