N-[(3-hydroxypyrrolidin-3-yl)methyl]naphthalene-1-carboxamide

• ChemBase编号: 844543
• 分子式: C16H18N2O2
• 平均质量: 270.32632
• 单一同位素质量: 270.13682783
• SMILES: C(=O)(c1c2c(ccc1)cccc2)NCC1(CCNC1)O
• Canonical SMILES: O=C(c1cccc2c1cccc2)NCC1(O)CNCC1
• InChI: InChI=1S/C16H18N2O2/c19-15(18-11-16(20)8-9-17-10-16)14-7-3-5-12-4-1-2-6-13(12)14/h1-7,17,20H,8-11H2,(H,18,19)
• InChIKey: LITFYYCNVUACIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-hydroxypyrrolidin-3-yl)methyl]naphthalene-1-carboxamide
• IUPAC传统名: N-[(3-hydroxypyrrolidin-3-yl)methyl]naphthalene-1-carboxamide
• 别名: N-[(3-hydroxy-3-pyrrolidinyl)methyl]-1-naphthamide

理论计算性质

JChem

• Acid pKa: 13.985661
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.3788273
• LogD (pH = 7.4): -1.9718763
• Log P: 0.8545041
• 摩尔折射率: 77.9562 cm^3
• 极化性: 31.306957 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 3
• Log P: 1.08
• LOG S: -2.09
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3