2-(2-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-oxoethyl)cyclopentan-1-one

• ChemBase编号: 829618
• 分子式: C18H31N3O2
• 平均质量: 321.45764
• 单一同位素质量: 321.24162725
• SMILES: C12(N(CCCN(C(=O)CC3C(=O)CCC3)C1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)CC1CCCC1=O
• InChI: InChI=1S/C18H31N3O2/c1-19-11-7-18(8-12-19)14-21(10-4-9-20(18)2)17(23)13-15-5-3-6-16(15)22/h15H,3-14H2,1-2H3
• InChIKey: AXPGHQJYILDNNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-oxoethyl)cyclopentan-1-one
• IUPAC传统名: 2-(2-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-oxoethyl)cyclopentan-1-one
• 别名: 2-[2-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodec-11-yl)-2-oxoethyl]cyclopentanone

理论计算性质

JChem

• Acid pKa: 19.32808
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.469581
• LogD (pH = 7.4): -1.0581236
• Log P: 0.20900245
• 摩尔折射率: 92.3591 cm^3
• 极化性: 36.02986 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.83
• LOG S: -2.25
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2