9-(5-chloro-2-methylbenzoyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 436952
• 分子式: C22H29ClN2O3
• 平均质量: 404.93026
• 单一同位素质量: 404.18667048
• SMILES: C(=O)(c1c(ccc(c1)Cl)C)N1CCC2(CN(C(=O)CC2)CC2OCCC2)CC1
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1)C
• InChI: InChI=1S/C22H29ClN2O3/c1-16-4-5-17(23)13-19(16)21(27)24-10-8-22(9-11-24)7-6-20(26)25(15-22)14-18-3-2-12-28-18/h4-5,13,18H,2-3,6-12,14-15H2,1H3
• InChIKey: PAKXONNTCLRBBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-chloro-2-methylbenzoyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-chloro-2-methylbenzoyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(5-chloro-2-methylbenzoyl)-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6918364
• LogD (pH = 7.4): 2.6918366
• Log P: 2.6918366
• 摩尔折射率: 110.1926 cm^3
• 极化性: 42.31197 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.77
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3