2-(3-hydroxypropyl)-9-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 491975
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: c1(n(cnn1)C(C)C)CN1CCC2(CN(C(=O)CC2)CCCO)CC1
• Canonical SMILES: OCCCN1CC2(CCN(CC2)Cc2nncn2C(C)C)CCC1=O
• InChI: InChI=1S/C18H31N5O2/c1-15(2)23-14-19-20-16(23)12-21-9-6-18(7-10-21)5-4-17(25)22(13-18)8-3-11-24/h14-15,24H,3-13H2,1-2H3
• InChIKey: RVUROHWPRRXBAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypropyl)-9-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-hydroxypropyl)-9-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-hydroxypropyl)-9-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.446432
• LogD (pH = 7.4): -1.0165038
• Log P: -0.83965254
• 摩尔折射率: 99.4826 cm^3
• 极化性: 37.56047 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.31
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6