2-(cyclopropylmethyl)-9-(4-methoxy-3-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 400426
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cc(c(cc1)OC)C)CC2)CC1CC1
• Canonical SMILES: COc1ccc(cc1C)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C22H30N2O3/c1-16-13-18(5-6-19(16)27-2)21(26)23-11-9-22(10-12-23)8-7-20(25)24(15-22)14-17-3-4-17/h5-6,13,17H,3-4,7-12,14-15H2,1-2H3
• InChIKey: VIOTVGYTXZUWPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-9-(4-methoxy-3-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-9-(4-methoxy-3-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-9-(4-methoxy-3-methylbenzoyl)-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): 2.2921083
• LogD (pH = 7.4): 2.292109
• Log P: 2.292109
• 摩尔折射率: 105.5383 cm^3
• 极化性: 40.40872 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: 2.52
• LOG S: -4.05
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4