1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-4-[4-(propan-2-yl)phenyl]butan-1-one

• ChemBase编号: 716297
• 分子式: C23H37N3O
• 平均质量: 371.55938
• 单一同位素质量: 371.29366282
• SMILES: C12(N(CCN(C2)C)C)CCN(C(=O)CCCc2ccc(cc2)C(C)C)CC1
• Canonical SMILES: CN1CCN(C2(C1)CCN(CC2)C(=O)CCCc1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C23H37N3O/c1-19(2)21-10-8-20(9-11-21)6-5-7-22(27)26-14-12-23(13-15-26)18-24(3)16-17-25(23)4/h8-11,19H,5-7,12-18H2,1-4H3
• InChIKey: RVQNJFGAAFEABY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-4-[4-(propan-2-yl)phenyl]butan-1-one
• IUPAC传统名: 1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-4-(4-isopropylphenyl)butan-1-one
• 别名: 9-[4-(4-isopropylphenyl)butanoyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.01403135
• LogD (pH = 7.4): 1.5890111
• Log P: 3.1832445
• 摩尔折射率: 113.7648 cm^3
• 极化性: 44.387444 Å^3
• 极化表面积: 26.79 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: 3.71
• LOG S: -5.08
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5