(1S,6R)-N-(4-{[2-(pyridin-2-yl)ethyl]sulfanyl}phenyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

• ChemBase编号: 691770
• 分子式: C21H26N4OS
• 平均质量: 382.52234
• 单一同位素质量: 382.18273247
• SMILES: C(=O)(N1[C@@H]2CC[C@H]1CNCC2)Nc1ccc(SCCc2ncccc2)cc1
• Canonical SMILES: O=C(N1[C@H]2CCNC[C@@H]1CC2)Nc1ccc(cc1)SCCc1ccccn1
• InChI: InChI=1S/C21H26N4OS/c26-21(25-18-6-7-19(25)15-22-13-10-18)24-17-4-8-20(9-5-17)27-14-11-16-3-1-2-12-23-16/h1-5,8-9,12,18-19,22H,6-7,10-11,13-15H2,(H,24,26)/t18-,19+/m1/s1
• InChIKey: NFRFBNLJWNADEC-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-N-(4-{[2-(pyridin-2-yl)ethyl]sulfanyl}phenyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• IUPAC传统名: (1S,6R)-N-(4-{[2-(pyridin-2-yl)ethyl]sulfanyl}phenyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• 别名: (1S*,6R*)-N-{4-[(2-pyridin-2-ylethyl)thio]phenyl}-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 13.39857
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.47261277
• LogD (pH = 7.4): 1.3909205
• Log P: 2.7238503
• 摩尔折射率: 111.3343 cm^3
• 极化性: 42.807533 Å^3
• 极化表面积: 57.26 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: 3
• 质子供体: 2
• Log P: 2.2
• LOG S: -2.57
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 5