2-[4-(2,3-dihydro-1H-inden-2-yl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl]acetic acid

• ChemBase编号: 313934
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C2Cc3c(C2)cccc3)CC2(N(CC1)C)CCN(C(=O)CC2)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCC2(CCC1=O)CN(CCN2C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H29N3O3/c1-22-10-11-24(18-12-16-4-2-3-5-17(16)13-18)15-21(22)7-6-19(25)23(9-8-21)14-20(26)27/h2-5,18H,6-15H2,1H3,(H,26,27)
• InChIKey: FLZMZYXFMJTDPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,3-dihydro-1H-inden-2-yl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl]acetic acid
• IUPAC传统名: [4-(2,3-dihydro-1H-inden-2-yl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl]acetic acid
• 别名: [4-(2,3-dihydro-1H-inden-2-yl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-9-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.3836627
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5994098
• LogD (pH = 7.4): -1.5904015
• Log P: -1.5883296
• 摩尔折射率: 104.081 cm^3
• 极化性: 40.385963 Å^3
• 极化表面积: 64.09 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: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.32
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3