N-[(1S,2R)-2-hydroxycyclopentyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide

• ChemBase编号: 563309
• 分子式: C13H25N3O2
• 平均质量: 255.3565
• 单一同位素质量: 255.19467706
• SMILES: C(=O)(N[C@@H]1[C@H](O)CCC1)CN1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)CC(=O)N[C@H]1CCC[C@H]1O
• InChI: InChI=1S/C13H25N3O2/c1-15-6-3-7-16(9-8-15)10-13(18)14-11-4-2-5-12(11)17/h11-12,17H,2-10H2,1H3,(H,14,18)/t11-,12+/m0/s1
• InChIKey: KREDIJPNVYICPU-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-hydroxycyclopentyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
• IUPAC传统名: N-[(1S,2R)-2-hydroxycyclopentyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
• 别名: N-[(1S,2R)-2-hydroxycyclopentyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.269282
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7035089
• LogD (pH = 7.4): -1.9654444
• Log P: -0.7282362
• 摩尔折射率: 71.4818 cm^3
• 极化性: 28.102144 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.36
• LOG S: -2.06
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 3