7-(cyclopropylmethyl)-2-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 341303
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)CCc2n[nH]c3c2CCCC3)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CC1)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C22H32N4O2/c27-20(9-8-19-17-4-1-2-5-18(17)23-24-19)26-13-11-22(15-26)10-3-12-25(21(22)28)14-16-6-7-16/h16H,1-15H2,(H,23,24)
• InChIKey: QVRMFNIYWPKHMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-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): 1.8227109
• LogD (pH = 7.4): 1.822904
• Log P: 1.8229064
• 摩尔折射率: 108.9144 cm^3
• 极化性: 41.481754 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.31
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5