8-(cyclopropylmethyl)-N-(3-methoxyphenyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide

• ChemBase编号: 746868
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)Nc1cc(OC)ccc1)CCC2)CC1CC1
• Canonical SMILES: COc1cccc(c1)NC(=O)N1CCCC2(C1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C21H29N3O3/c1-27-18-5-2-4-17(12-18)22-20(26)23-11-3-9-21(14-23)10-8-19(25)24(15-21)13-16-6-7-16/h2,4-5,12,16H,3,6-11,13-15H2,1H3,(H,22,26)
• InChIKey: SRPHBODAXYJJBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(cyclopropylmethyl)-N-(3-methoxyphenyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide
• IUPAC传统名: 8-(cyclopropylmethyl)-N-(3-methoxyphenyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide
• 别名: 8-(cyclopropylmethyl)-N-(3-methoxyphenyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.003196
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9881191
• LogD (pH = 7.4): 1.9881185
• Log P: 1.9881196
• 摩尔折射率: 104.8044 cm^3
• 极化性: 39.991886 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.55
• LOG S: -4.09
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4