7-(cyclopropylmethyl)-2-(2,3-dimethoxybenzoyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 698136
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)c2c(c(OC)ccc2)OC)CC1
• Canonical SMILES: COc1c(OC)cccc1C(=O)N1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C21H28N2O4/c1-26-17-6-3-5-16(18(17)27-2)19(24)23-12-10-21(14-23)9-4-11-22(20(21)25)13-15-7-8-15/h3,5-6,15H,4,7-14H2,1-2H3
• InChIKey: DWLQCPMEJGMWMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-(2,3-dimethoxybenzoyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-(2,3-dimethoxybenzoyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-(2,3-dimethoxybenzoyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6883807
• LogD (pH = 7.4): 1.688382
• Log P: 1.688382
• 摩尔折射率: 102.4111 cm^3
• 极化性: 39.343063 Å^3
• 极化表面积: 59.08 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: 2.15
• LOG S: -3.75
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5