7-(cyclopropylmethyl)-2-[(2,4-dimethoxy-3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 745332
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(Cc2c(c(c(cc2)OC)C)OC)CC1
• Canonical SMILES: COc1c(ccc(c1C)OC)CN1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C22H32N2O3/c1-16-19(26-2)8-7-18(20(16)27-3)14-23-12-10-22(15-23)9-4-11-24(21(22)25)13-17-5-6-17/h7-8,17H,4-6,9-15H2,1-3H3
• InChIKey: JWTCIPUOBRRPHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-[(2,4-dimethoxy-3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-[(2,4-dimethoxy-3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-(2,4-dimethoxy-3-methylbenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.43
• 极化表面积: 42.01 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.38122657
• LogD (pH = 7.4): 1.1869004
• Log P: 2.8452077
• 摩尔折射率: 107.1232 cm^3
• 极化性: 41.614563 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6