9-[(4-methoxy-3-methylphenyl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 511998
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc(c(cc1)OC)C)CC2)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1C)CN1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1
• InChI: InChI=1S/C23H34N2O3/c1-18-14-19(5-6-21(18)27-2)15-24-11-9-23(10-12-24)8-7-22(26)25(17-23)16-20-4-3-13-28-20/h5-6,14,20H,3-4,7-13,15-17H2,1-2H3
• InChIKey: LKEBUEJUUJIFBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(4-methoxy-3-methylphenyl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(4-methoxy-3-methylphenyl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(4-methoxy-3-methylbenzyl)-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5577572
• LogD (pH = 7.4): 1.0907705
• Log P: 2.5735252
• 摩尔折射率: 111.5219 cm^3
• 极化性: 43.47152 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.33
• LOG S: -4.01
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5