2-(cyclopropylmethyl)-8-(2-methoxy-3-methylbenzoyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 500014
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: C(=O)(c1c(c(ccc1)C)OC)N1CC2(CN(C(=O)CC2)CC2CC2)CCC1
• Canonical SMILES: COc1c(C)cccc1C(=O)N1CCCC2(C1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C22H30N2O3/c1-16-5-3-6-18(20(16)27-2)21(26)23-12-4-10-22(14-23)11-9-19(25)24(15-22)13-17-7-8-17/h3,5-6,17H,4,7-15H2,1-2H3
• InChIKey: PEXWYVVLMCWTJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-(2-methoxy-3-methylbenzoyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-(2-methoxy-3-methylbenzoyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-8-(2-methoxy-3-methylbenzoyl)-2,8-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): 2.4480157
• LogD (pH = 7.4): 2.4480164
• Log P: 2.4480164
• 摩尔折射率: 105.3843 cm^3
• 极化性: 40.411366 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.95
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4