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

• ChemBase编号: 633393
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc(c(cc1)OC)C)CC2)CCN(C)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCC2(CC1)CCC(=O)N(C2)CCN(C)C
• InChI: InChI=1S/C22H35N3O2/c1-18-15-19(5-6-20(18)27-4)16-24-11-9-22(10-12-24)8-7-21(26)25(17-22)14-13-23(2)3/h5-6,15H,7-14,16-17H2,1-4H3
• InChIKey: VKGXFVHFYBGHAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-9-[(4-methoxy-3-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-9-[(4-methoxy-3-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-9-(4-methoxy-3-methylbenzyl)-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): -3.8123784
• LogD (pH = 7.4): -0.4085373
• Log P: 2.1735806
• 摩尔折射率: 111.2863 cm^3
• 极化性: 43.199436 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.48
• LOG S: -4.04
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6