11-(1H-indazole-3-carbonyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

• ChemBase编号: 782698
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CC2(N(CCC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C19H27N5O/c1-22-12-8-19(9-13-22)14-24(11-5-10-23(19)2)18(25)17-15-6-3-4-7-16(15)20-21-17/h3-4,6-7H,5,8-14H2,1-2H3,(H,20,21)
• InChIKey: NXPPKBDFQVVXOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-(1H-indazole-3-carbonyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• IUPAC传统名: 11-(1H-indazole-3-carbonyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• 别名: 11-(1H-indazol-3-ylcarbonyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

理论计算性质

JChem

• Acid pKa: 10.239268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7118914
• LogD (pH = 7.4): -1.0525882
• Log P: 0.5662058
• 摩尔折射率: 100.8291 cm^3
• 极化性: 39.347664 Å^3
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.61
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 1