1-{2-[9-(cyclopropylmethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl]-2-oxoethyl}-1-methylurea

• ChemBase编号: 535819
• 分子式: C18H31N5O3
• 平均质量: 365.47044
• 单一同位素质量: 365.24268988
• SMILES: N1(C(=O)CN(C(=O)N)C)CC2(N(CC1)C)CCN(C(=O)CC2)CC1CC1
• Canonical SMILES: CN(C(=O)N)CC(=O)N1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C18H31N5O3/c1-20(17(19)26)12-16(25)23-10-9-21(2)18(13-23)6-5-15(24)22(8-7-18)11-14-3-4-14/h14H,3-13H2,1-2H3,(H2,19,26)
• InChIKey: LWULPTBAVFVVSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[9-(cyclopropylmethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl]-2-oxoethyl}-1-methylurea
• IUPAC传统名: 1-{2-[9-(cyclopropylmethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl]-2-oxoethyl}-1-methylurea
• 别名: N-{2-[9-(cyclopropylmethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl]-2-oxoethyl}-N-methylurea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.954873
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8610168
• LogD (pH = 7.4): -2.1483748
• Log P: -1.6543547
• 摩尔折射率: 98.2391 cm^3
• 极化性: 38.03594 Å^3
• 极化表面积: 90.19 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: 4
• 质子供体: 1
• Log P: -0.48
• LOG S: -2.77
• 极化表面积: 90.19 Å^2
• 可自由旋转的化学键: 4