2-cyclopropyl-8-[(4-methoxypyridin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 701586
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1nccc(c1)OC)CCC2)C1CC1
• Canonical SMILES: COc1ccnc(c1)CN1CCCC2(C1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C19H27N3O2/c1-24-17-6-9-20-15(11-17)12-21-10-2-7-19(13-21)8-5-18(23)22(14-19)16-3-4-16/h6,9,11,16H,2-5,7-8,10,12-14H2,1H3
• InChIKey: IWGIBFHWYPKNDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-[(4-methoxypyridin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-[(4-methoxypyridin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-[(4-methoxy-2-pyridinyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5695325
• LogD (pH = 7.4): 0.9113905
• Log P: 1.1267861
• 摩尔折射率: 92.6041 cm^3
• 极化性: 36.431206 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 1.23
• LOG S: -2.65
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4