(3R,5R)-5-[4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)piperidine-1-carbonyl]pyrrolidin-3-ol

• ChemBase编号: 459035
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)C2CCN(C(=O)[C@@H]3NC[C@@H](C3)O)CC2)Cc2c(CC1)cccc2
• Canonical SMILES: O[C@H]1CN[C@H](C1)C(=O)N1CCC(CC1)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H27N3O3/c24-17-11-18(21-12-17)20(26)22-8-6-15(7-9-22)19(25)23-10-5-14-3-1-2-4-16(14)13-23/h1-4,15,17-18,21,24H,5-13H2/t17-,18-/m1/s1
• InChIKey: ZNGFQLDNUUXYCA-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-5-[4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)piperidine-1-carbonyl]pyrrolidin-3-ol
• IUPAC传统名: (3R,5R)-5-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidine-1-carbonyl]pyrrolidin-3-ol
• 别名: (3R,5R)-5-{[4-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)piperidin-1-yl]carbonyl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.826189
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2226162
• LogD (pH = 7.4): -1.8611355
• Log P: -0.12654772
• 摩尔折射率: 98.9175 cm^3
• 极化性: 38.48973 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.06
• LOG S: -3.17
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 2