(3R,5R)-N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 793542
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: C(=O)([C@@H]1C[C@@H](C(=O)NCCCSCc2occc2)CNC1)N1CCCC1
• Canonical SMILES: O=C([C@H]1CNC[C@@H](C1)C(=O)N1CCCC1)NCCCSCc1ccco1
• InChI: InChI=1S/C19H29N3O3S/c23-18(21-6-4-10-26-14-17-5-3-9-25-17)15-11-16(13-20-12-15)19(24)22-7-1-2-8-22/h3,5,9,15-16,20H,1-2,4,6-8,10-14H2,(H,21,23)/t15-,16-/m1/s1
• InChIKey: XVCVTZUZGJEDDO-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5R)-N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• 别名: (3R*,5R*)-N-{3-[(2-furylmethyl)thio]propyl}-5-(pyrrolidin-1-ylcarbonyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.443791
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.6240401
• LogD (pH = 7.4): -1.1479393
• Log P: 0.41100273
• 摩尔折射率: 103.9267 cm^3
• 极化性: 40.381462 Å^3
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.76
• LOG S: -2.62
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 8