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

• ChemBase编号: 613713
• 分子式: C24H36N2O3
• 平均质量: 400.55424
• 单一同位素质量: 400.27259302
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(c(c(cc1)OC)C)C)CC2)CC1OCCC1
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1
• InChI: InChI=1S/C24H36N2O3/c1-18-19(2)22(28-3)7-6-20(18)15-25-12-10-24(11-13-25)9-8-23(27)26(17-24)16-21-5-4-14-29-21/h6-7,21H,4-5,8-17H2,1-3H3
• InChIKey: BJBYZGRWHJDQHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(4-methoxy-2,3-dimethylphenyl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(4-methoxy-2,3-dimethylphenyl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(4-methoxy-2,3-dimethylbenzyl)-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): -0.16947575
• LogD (pH = 7.4): 1.3643368
• Log P: 3.0869465
• 摩尔折射率: 116.5631 cm^3
• 极化性: 45.236286 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: 2.79
• LOG S: -4.5
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5