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

• ChemBase编号: 541950
• 分子式: C25H40N4O
• 平均质量: 412.6113
• 单一同位素质量: 412.32021192
• SMILES: n1[nH]c(c2c1CCCC2)CCC(=O)N1CC2(CN(CC3CCCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)CC1CCCCC1)CCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C25H40N4O/c30-24(12-11-23-21-9-4-5-10-22(21)26-27-23)29-16-14-25(19-29)13-6-15-28(18-25)17-20-7-2-1-3-8-20/h20H,1-19H2,(H,26,27)
• InChIKey: PNCGCGQLWHTCIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propan-1-one
• IUPAC传统名: 1-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propan-1-one
• 别名: 7-(cyclohexylmethyl)-2-[3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanoyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 15.96726
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2839788
• LogD (pH = 7.4): 1.1209387
• Log P: 3.7524858
• 摩尔折射率: 122.8861 cm^3
• 极化性: 47.312458 Å^3
• 极化表面积: 52.23 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: 3.6
• LOG S: -5.12
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5