(3R,4R)-4-methyl-3-(propan-2-yl)-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]pyrrolidin-3-ol

• ChemBase编号: 841992
• 分子式: C18H28N2O2S
• 平均质量: 336.49212
• 单一同位素质量: 336.18714915
• SMILES: N1(C[C@]([C@@H](C1)C)(C(C)C)O)C1CCN(C(=O)c2sccc2)CC1
• Canonical SMILES: CC([C@]1(O)CN(C[C@H]1C)C1CCN(CC1)C(=O)c1cccs1)C
• InChI: InChI=1S/C18H28N2O2S/c1-13(2)18(22)12-20(11-14(18)3)15-6-8-19(9-7-15)17(21)16-5-4-10-23-16/h4-5,10,13-15,22H,6-9,11-12H2,1-3H3/t14-,18-/m1/s1
• InChIKey: NUHQLPRUDKUWKB-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-methyl-3-(propan-2-yl)-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-isopropyl-4-methyl-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]pyrrolidin-3-ol
• 别名: (3R*,4R*)-3-isopropyl-4-methyl-1-[1-(2-thienylcarbonyl)-4-piperidinyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.972386
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3479222
• LogD (pH = 7.4): -0.47872597
• Log P: 2.116421
• 摩尔折射率: 94.1799 cm^3
• 极化性: 36.463852 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.58
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3