1-methyl-9-[3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanoyl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 695371
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: C12(C(=O)NCCN1C)CCN(C(=O)CCc1c3c(n[nH]1)CCCC3)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)CCNC2=O)CCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C19H29N5O2/c1-23-13-10-20-18(26)19(23)8-11-24(12-9-19)17(25)7-6-16-14-4-2-3-5-15(14)21-22-16/h2-13H2,1H3,(H,20,26)(H,21,22)
• InChIKey: LXVHPSSGPUZJEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-9-[3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanoyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 1-methyl-9-[3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanoyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 1-methyl-9-[3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanoyl]-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 14.025084
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2064954
• LogD (pH = 7.4): -0.019723348
• Log P: 0.068565205
• 摩尔折射率: 100.6849 cm^3
• 极化性: 38.220505 Å^3
• 极化表面积: 81.33 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: 2
• Log P: 0.82
• LOG S: -2.52
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 3