propan-2-yl N-{[(3S,4S)-3-hydroxy-1-(1-hydroxycyclopentanecarbonyl)piperidin-4-yl]methyl}carbamate

• ChemBase编号: 569574
• 分子式: C16H28N2O5
• 平均质量: 328.40392
• 单一同位素质量: 328.19982201
• SMILES: N1(C(=O)C2(O)CCCC2)C[C@H]([C@H](CNC(=O)OC(C)C)CC1)O
• Canonical SMILES: CC(OC(=O)NC[C@@H]1CCN(C[C@H]1O)C(=O)C1(O)CCCC1)C
• InChI: InChI=1S/C16H28N2O5/c1-11(2)23-15(21)17-9-12-5-8-18(10-13(12)19)14(20)16(22)6-3-4-7-16/h11-13,19,22H,3-10H2,1-2H3,(H,17,21)/t12-,13+/m0/s1
• InChIKey: DPUBSVPPUYINSZ-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl N-{[(3S,4S)-3-hydroxy-1-(1-hydroxycyclopentanecarbonyl)piperidin-4-yl]methyl}carbamate
• IUPAC传统名: isopropyl N-{[(3S,4S)-3-hydroxy-1-(1-hydroxycyclopentanecarbonyl)piperidin-4-yl]methyl}carbamate
• 别名: isopropyl ({(3S*,4S*)-3-hydroxy-1-[(1-hydroxycyclopentyl)carbonyl]piperidin-4-yl}methyl)carbamate

理论计算性质

Provided by Chembridge

• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 3
• Log P: -0.06
• LOG S: -2.85

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.800229
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.032617133
• LogD (pH = 7.4): 0.03261543
• Log P: 0.032617155
• 摩尔折射率: 84.1118 cm^3
• 极化性: 33.18107 Å^3
• 极化表面积: 99.1 Å^2