[(4S)-4-amino-5-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}-5-oxopentyl]urea

• ChemBase编号: 319726
• 分子式: C14H25N5O4
• 平均质量: 327.3794
• 单一同位素质量: 327.19065431
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)[C@@H](N)CCCNC(=O)N)CC2)C
• Canonical SMILES: NC(=O)NCCC[C@@H](C(=O)N1CCC2(CC1)OC(=O)N(C2)C)N
• InChI: InChI=1S/C14H25N5O4/c1-18-9-14(23-13(18)22)4-7-19(8-5-14)11(20)10(15)3-2-6-17-12(16)21/h10H,2-9,15H2,1H3,(H3,16,17,21)/t10-/m0/s1
• InChIKey: OJTHWHCMHGVEGD-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: [(4S)-4-amino-5-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}-5-oxopentyl]urea
• IUPAC传统名: (4S)-4-amino-5-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}-5-oxopentylurea
• 别名: N-[(4S)-4-amino-5-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)-5-oxopentyl]urea

理论计算性质

JChem

• Acid pKa: 15.210056
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.8915763
• LogD (pH = 7.4): -3.2073905
• Log P: -2.4042346
• 摩尔折射率: 82.2111 cm^3
• 极化性: 32.16681 Å^3
• 极化表面积: 130.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.27
• LOG S: -1.81
• 极化表面积: 130.99 Å^2
• 可自由旋转的化学键: 5