(3S,4S)-4-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}-1-(oxan-4-yl)pyrrolidin-3-ol

• ChemBase编号: 536877
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: N1(C[C@H](N2CCC(CCn3c(ncc3)C)CC2)[C@H](C1)O)C1CCOCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCC(CC1)CCn1ccnc1C)C1CCOCC1
• InChI: InChI=1S/C20H34N4O2/c1-16-21-7-11-22(16)8-2-17-3-9-23(10-4-17)19-14-24(15-20(19)25)18-5-12-26-13-6-18/h7,11,17-20,25H,2-6,8-10,12-15H2,1H3/t19-,20-/m0/s1
• InChIKey: NNBJUQYQVPZENK-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}-1-(oxan-4-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-{4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl}-1-(oxan-4-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-piperidinyl}-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.1854105
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.469544
• LogD (pH = 7.4): -2.2196567
• Log P: 0.2932762
• 摩尔折射率: 103.4556 cm^3
• 极化性: 40.470375 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.06
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 5