2-(cyclopropylmethyl)-8-[(5-methoxy-1H-indazol-3-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 620448
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(n[nH]c2c1cc(cc2)OC)CN1CC2(CN(C(=O)CC2)CC2CC2)CCC1
• Canonical SMILES: COc1ccc2c(c1)c(n[nH]2)CN1CCCC2(C1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C22H30N4O2/c1-28-17-5-6-19-18(11-17)20(24-23-19)13-25-10-2-8-22(14-25)9-7-21(27)26(15-22)12-16-3-4-16/h5-6,11,16H,2-4,7-10,12-15H2,1H3,(H,23,24)
• InChIKey: NHLNGMQHJZCOKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-[(5-methoxy-1H-indazol-3-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-[(5-methoxy-1H-indazol-3-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-8-[(5-methoxy-1H-indazol-3-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 12.078376
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24744259
• LogD (pH = 7.4): 1.4715575
• Log P: 1.9825331
• 摩尔折射率: 109.5069 cm^3
• 极化性: 43.486965 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.12
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5