(4S)-4-amino-5-{2-cyclobutyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-5-oxopentanoic acid

• ChemBase编号: 332586
• 分子式: C18H29N3O4
• 平均质量: 351.44056
• 单一同位素质量: 351.21580642
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)[C@H](CCC(=O)O)N)CC2)C1CCC1
• Canonical SMILES: OC(=O)CC[C@@H](C(=O)N1CCC2(CC1)CCC(=O)N(C2)C1CCC1)N
• InChI: InChI=1S/C18H29N3O4/c19-14(4-5-16(23)24)17(25)20-10-8-18(9-11-20)7-6-15(22)21(12-18)13-2-1-3-13/h13-14H,1-12,19H2,(H,23,24)/t14-/m0/s1
• InChIKey: DWLMKEPYWHWPIW-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-amino-5-{2-cyclobutyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-5-oxopentanoic acid
• IUPAC传统名: (4S)-4-amino-5-{2-cyclobutyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-5-oxopentanoic acid
• 别名: (4S)-4-amino-5-(2-cyclobutyl-3-oxo-2,9-diazaspiro[5.5]undec-9-yl)-5-oxopentanoic acid

理论计算性质

JChem

• Acid pKa: 4.006065
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7681255
• LogD (pH = 7.4): -2.7920222
• Log P: -2.761409
• 摩尔折射率: 91.8776 cm^3
• 极化性: 36.21073 Å^3
• 极化表面积: 103.94 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: 2
• Log P: 0.49
• LOG S: -2.18
• 极化表面积: 103.94 Å^2
• 可自由旋转的化学键: 5