(3R,5R)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-5-(morpholine-4-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 762910
• 分子式: C15H25N7O3S
• 平均质量: 383.4691
• 单一同位素质量: 383.1739587
• SMILES: c1(n(nnn1)C)SCCNC(=O)[C@@H]1C[C@@H](C(=O)N2CCOCC2)CNC1
• Canonical SMILES: O=C([C@H]1CNC[C@@H](C1)C(=O)N1CCOCC1)NCCSc1nnnn1C
• InChI: InChI=1S/C15H25N7O3S/c1-21-15(18-19-20-21)26-7-2-17-13(23)11-8-12(10-16-9-11)14(24)22-3-5-25-6-4-22/h11-12,16H,2-10H2,1H3,(H,17,23)/t11-,12-/m1/s1
• InChIKey: QZLSJCCLRMRWSH-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5R)-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• 别名: (3R*,5R*)-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-5-(morpholin-4-ylcarbonyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.193158
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.54764
• LogD (pH = 7.4): -3.0715384
• Log P: -1.5125974
• 摩尔折射率: 110.4172 cm^3
• 极化性: 37.484642 Å^3
• 极化表面积: 114.27 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: 7
• 质子供体: 2
• Log P: -1.17
• LOG S: -2.31
• 极化表面积: 114.27 Å^2
• 可自由旋转的化学键: 6