9-[2-(2-methylphenyl)acetyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 780114
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cc1c(C)cccc1)CC2)CC1OCCC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1)Cc1ccccc1C
• InChI: InChI=1S/C23H32N2O3/c1-18-5-2-3-6-19(18)15-22(27)24-12-10-23(11-13-24)9-8-21(26)25(17-23)16-20-7-4-14-28-20/h2-3,5-6,20H,4,7-17H2,1H3
• InChIKey: DHSHGBFVEIECQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(2-methylphenyl)acetyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(2-methylphenyl)acetyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2-methylphenyl)acetyl]-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0679572
• LogD (pH = 7.4): 2.0679574
• Log P: 2.0679574
• 摩尔折射率: 109.4392 cm^3
• 极化性: 42.47954 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.8
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4