(3R,4R)-3-cyclopropyl-4-methyl-1-{2-[(2-phenylethyl)sulfanyl]pyridine-3-carbonyl}pyrrolidin-3-ol

• ChemBase编号: 643430
• 分子式: C22H26N2O2S
• 平均质量: 382.51904
• 单一同位素质量: 382.17149908
• SMILES: N1(C(=O)c2c(nccc2)SCCc2ccccc2)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CC1)C(=O)c1cccnc1SCCc1ccccc1
• InChI: InChI=1S/C22H26N2O2S/c1-16-14-24(15-22(16,26)18-9-10-18)21(25)19-8-5-12-23-20(19)27-13-11-17-6-3-2-4-7-17/h2-8,12,16,18,26H,9-11,13-15H2,1H3/t16-,22+/m1/s1
• InChIKey: XTMANRMOWSUAER-ZHRRBRCNSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclopropyl-4-methyl-1-{2-[(2-phenylethyl)sulfanyl]pyridine-3-carbonyl}pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclopropyl-4-methyl-1-{2-[(2-phenylethyl)sulfanyl]pyridine-3-carbonyl}pyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclopropyl-4-methyl-1-({2-[(2-phenylethyl)thio]pyridin-3-yl}carbonyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.933805
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6271186
• LogD (pH = 7.4): 3.627363
• Log P: 3.6273663
• 摩尔折射率: 110.369 cm^3
• 极化性: 42.42259 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.4
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6