(1R,3S,5S)-8-{5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase编号: 719064
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: N1([C@H]2C[C@@H](C[C@@H]1CC2)O)c1ncc(C(=O)N2CCC(N3CCOCC3)CC2)cc1
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2c1ccc(cn1)C(=O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C22H32N4O3/c27-20-13-18-2-3-19(14-20)26(18)21-4-1-16(15-23-21)22(28)25-7-5-17(6-8-25)24-9-11-29-12-10-24/h1,4,15,17-20,27H,2-3,5-14H2/t18-,19+,20+
• InChIKey: RQPKZUZJPLICEH-PMOLBWCYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-{5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: (1R,3S,5S)-8-{5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-{5-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]pyridin-2-yl}-8-azabicyclo[3.2.1]octan-3-ol

理论计算性质

JChem

• Acid pKa: 15.159238
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5551447
• LogD (pH = 7.4): 0.105333395
• Log P: 0.40776408
• 摩尔折射率: 112.6463 cm^3
• 极化性: 42.80856 Å^3
• 极化表面积: 69.14 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: 5
• 质子供体: 1
• Log P: -0.26
• LOG S: -3.21
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 3