4-[1-(methoxymethyl)cyclobutanecarbonyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 739610
• 分子式: C18H31N3O3
• 平均质量: 337.45704
• 单一同位素质量: 337.23654187
• SMILES: N1(C(=O)C2(COC)CCC2)CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C18H31N3O3/c1-19-10-9-18(8-5-15(19)22)13-21(12-11-20(18)2)16(23)17(14-24-3)6-4-7-17/h4-14H2,1-3H3
• InChIKey: TTZMTLGYIJXDAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(methoxymethyl)cyclobutanecarbonyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[1-(methoxymethyl)cyclobutanecarbonyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-{[1-(methoxymethyl)cyclobutyl]carbonyl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.243614
• LogD (pH = 7.4): -0.54273444
• Log P: -0.07704473
• 摩尔折射率: 92.9473 cm^3
• 极化性: 36.349434 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 0.55
• LOG S: -2.13
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3