N-[2-methyl-3-(pyrrolidin-1-yl)phenyl]-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide

• ChemBase编号: 441595
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C(=O)(N1CC2(CCC1)CCOCC2)Nc1c(c(N2CCCC2)ccc1)C
• Canonical SMILES: O=C(N1CCCC2(C1)CCOCC2)Nc1cccc(c1C)N1CCCC1
• InChI: InChI=1S/C21H31N3O2/c1-17-18(6-4-7-19(17)23-11-2-3-12-23)22-20(25)24-13-5-8-21(16-24)9-14-26-15-10-21/h4,6-7H,2-3,5,8-16H2,1H3,(H,22,25)
• InChIKey: RPHZUQDQLDCPNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-3-(pyrrolidin-1-yl)phenyl]-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide
• IUPAC传统名: N-[2-methyl-3-(pyrrolidin-1-yl)phenyl]-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide
• 别名: N-(2-methyl-3-pyrrolidin-1-ylphenyl)-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.495627
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.068041
• LogD (pH = 7.4): 3.1221137
• Log P: 3.122849
• 摩尔折射率: 106.9629 cm^3
• 极化性: 39.851105 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.22
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 2