N-[(1-ethyl-1H-indazol-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 776073
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1n(c2c(c1CNC(=O)C1NCC3(C1)CCNCC3)cccc2)CC
• Canonical SMILES: CCn1nc(c2c1cccc2)CNC(=O)C1NCC2(C1)CCNCC2
• InChI: InChI=1S/C19H27N5O/c1-2-24-17-6-4-3-5-14(17)16(23-24)12-21-18(25)15-11-19(13-22-15)7-9-20-10-8-19/h3-6,15,20,22H,2,7-13H2,1H3,(H,21,25)
• InChIKey: NQVDBFVIXSFVTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-indazol-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[(1-ethylindazol-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[(1-ethyl-1H-indazol-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.878521
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.9086328
• LogD (pH = 7.4): -4.6186814
• Log P: 0.53211236
• 摩尔折射率: 108.9532 cm^3
• 极化性: 39.470757 Å^3
• 极化表面积: 70.98 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: 3
• Log P: 0.72
• LOG S: -2.31
• 极化表面积: 70.98 Å^2
• 可自由旋转的化学键: 4