(1S,3R)-3-amino-N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}cyclopentane-1-carboxamide

• ChemBase编号: 580438
• 分子式: C14H22N2O2S
• 平均质量: 282.40168
• 单一同位素质量: 282.14019895
• SMILES: C(=O)([C@@H]1C[C@H](N)CC1)NCCCSCc1occc1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)NCCCSCc1ccco1
• InChI: InChI=1S/C14H22N2O2S/c15-12-5-4-11(9-12)14(17)16-6-2-8-19-10-13-3-1-7-18-13/h1,3,7,11-12H,2,4-6,8-10,15H2,(H,16,17)/t11-,12+/m0/s1
• InChIKey: RDGOUUZFTVIBAK-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-{3-[(2-furylmethyl)thio]propyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.443299
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -2.1225193
• LogD (pH = 7.4): -1.7182441
• Log P: 0.90199167
• 摩尔折射率: 78.3348 cm^3
• 极化性: 30.67787 Å^3
• 极化表面积: 68.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.53
• LOG S: -1.71
• 极化表面积: 68.26 Å^2
• 可自由旋转的化学键: 7