3,3-dimethyl-1-[(3S,5S)-1-methyl-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]urea

• ChemBase编号: 831004
• 分子式: C14H27N5O2
• 平均质量: 297.39648
• 单一同位素质量: 297.21647513
• SMILES: C(=O)([C@H]1N(C[C@@H](NC(=O)N(C)C)C1)C)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)[C@@H]1C[C@@H](CN1C)NC(=O)N(C)C
• InChI: InChI=1S/C14H27N5O2/c1-16(2)14(21)15-11-9-12(18(4)10-11)13(20)19-7-5-17(3)6-8-19/h11-12H,5-10H2,1-4H3,(H,15,21)/t11-,12-/m0/s1
• InChIKey: FRDUDNRWCDLHAD-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-[(3S,5S)-1-methyl-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]urea
• IUPAC传统名: 3,3-dimethyl-1-[(3S,5S)-1-methyl-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]urea
• 别名: N,N-dimethyl-N'-{(3S,5S)-1-methyl-5-[(4-methylpiperazin-1-yl)carbonyl]pyrrolidin-3-yl}urea

理论计算性质

JChem

• Acid pKa: 15.393801
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.099446
• LogD (pH = 7.4): -1.772816
• Log P: -1.5484906
• 摩尔折射率: 81.914 cm^3
• 极化性: 31.687876 Å^3
• 极化表面积: 59.13 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: 1
• Log P: -0.73
• LOG S: -2.06
• 极化表面积: 59.13 Å^2
• 可自由旋转的化学键: 2