3-methyl-8-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 448450
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CCc1n[nH]c3c1CCCC3)CCC2)C
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)C(=O)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C19H28N4O3/c1-22-13-19(26-18(22)25)9-4-11-23(12-10-19)17(24)8-7-16-14-5-2-3-6-15(14)20-21-16/h2-13H2,1H3,(H,20,21)
• InChIKey: QYFBHEQVBNKMPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 3-methyl-8-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 3-methyl-8-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 15.484789
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2328237
• LogD (pH = 7.4): 1.2330157
• Log P: 1.2330182
• 摩尔折射率: 98.2706 cm^3
• 极化性: 37.41082 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.6
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3