[(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 658961
• 分子式: C16H26N4O3S
• 平均质量: 354.46764
• 单一同位素质量: 354.17256171
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2C[C@H](O[C@H](C2)C)C)c(nns1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)C(=O)c1snnc1C
• InChI: InChI=1S/C16H26N4O3S/c1-10-4-19(5-11(2)23-10)6-13-7-20(8-14(13)9-21)16(22)15-12(3)17-18-24-15/h10-11,13-14,21H,4-9H2,1-3H3/t10-,11+,13-,14-/m1/s1
• InChIKey: VXQXTFCIHKVIEJ-ZMJPVWNMSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.325551
• LogD (pH = 7.4): -0.64022505
• Log P: -0.20731908
• 摩尔折射率: 93.3863 cm^3
• 极化性: 35.441505 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.98
• LOG S: -2.26
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4