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

• ChemBase编号: 826659
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: N1(c2ncc(C(=O)N3CCC(N4CCOCC4)CC3)cc2)[C@H]2CC[C@@H]1CNC2
• Canonical SMILES: O=C(c1ccc(nc1)N1[C@@H]2CNC[C@H]1CC2)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C21H31N5O2/c27-21(25-7-5-17(6-8-25)24-9-11-28-12-10-24)16-1-4-20(23-13-16)26-18-2-3-19(26)15-22-14-18/h1,4,13,17-19,22H,2-3,5-12,14-15H2/t18-,19+
• InChIKey: FSOZXRYIWLGMPZ-KDURUIRLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.3684897
• LogD (pH = 7.4): -1.2829486
• Log P: 0.55377614
• 摩尔折射率: 109.6774 cm^3
• 极化性: 41.862465 Å^3
• 极化表面积: 60.94 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: -0.6
• LOG S: -2.81
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 3