2-[9-(cyclopropylmethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl]acetic acid

• ChemBase编号: 818656
• 分子式: C16H27N3O3
• 平均质量: 309.40388
• 单一同位素质量: 309.20524174
• SMILES: N1(C(=O)CCC2(N(CCN(C2)CC(=O)O)C)CC1)CC1CC1
• Canonical SMILES: OC(=O)CN1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C16H27N3O3/c1-17-8-9-18(11-15(21)22)12-16(17)5-4-14(20)19(7-6-16)10-13-2-3-13/h13H,2-12H2,1H3,(H,21,22)
• InChIKey: JPHOXLMIUNEFAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.2835164
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.926345
• LogD (pH = 7.4): -2.9215903
• Log P: -2.9186807
• 摩尔折射率: 83.6756 cm^3
• 极化性: 32.810543 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.62
• LOG S: -4.06
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4