3-{2-[9-(cyclopropylmethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 614587
• 分子式: C19H29N5O4
• 平均质量: 391.46466
• 单一同位素质量: 391.22195443
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CC2(N(CC1)C)CCN(C(=O)CC2)CC1CC1
• Canonical SMILES: O=C(N1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C)CN1C(=O)CNC1=O
• InChI: InChI=1S/C19H29N5O4/c1-21-8-9-23(17(27)12-24-16(26)10-20-18(24)28)13-19(21)5-4-15(25)22(7-6-19)11-14-2-3-14/h14H,2-13H2,1H3,(H,20,28)
• InChIKey: XQXRGKZILSHNKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[9-(cyclopropylmethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{2-[9-(cyclopropylmethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 3-{2-[9-(cyclopropylmethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl]-2-oxoethyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 12.3036
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.171079
• LogD (pH = 7.4): -2.4584455
• Log P: -1.9644173
• 摩尔折射率: 101.2459 cm^3
• 极化性: 39.272297 Å^3
• 极化表面积: 93.27 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: -0.49
• LOG S: -2.94
• 极化表面积: 93.27 Å^2
• 可自由旋转的化学键: 4