(3R,5R)-N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 599711
• 分子式: C16H26N6O3S
• 平均质量: 382.48104
• 单一同位素质量: 382.17870972
• SMILES: s1c(nnc1CCCNC(=O)[C@@H]1C[C@@H](C(=O)N2CCOCC2)CNC1)N
• Canonical SMILES: O=C([C@H]1CNC[C@@H](C1)C(=O)N1CCOCC1)NCCCc1nnc(s1)N
• InChI: InChI=1S/C16H26N6O3S/c17-16-21-20-13(26-16)2-1-3-19-14(23)11-8-12(10-18-9-11)15(24)22-4-6-25-7-5-22/h11-12,18H,1-10H2,(H2,17,21)(H,19,23)/t11-,12-/m1/s1
• InChIKey: IPNAHEYCJDRKHJ-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5R)-N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• 别名: (3R*,5R*)-N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-5-(morpholin-4-ylcarbonyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.13445
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.8279285
• LogD (pH = 7.4): -3.3518233
• Log P: -1.7928822
• 摩尔折射率: 99.3151 cm^3
• 极化性: 37.469803 Å^3
• 极化表面积: 122.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.36
• LOG S: -2.14
• 极化表面积: 122.47 Å^2
• 可自由旋转的化学键: 6