(1S,2S,9S)-11-[2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

• ChemBase编号: 590730
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: N12[C@H]([C@@H]3CN(C(=O)Cn4c(=O)c(ccc4)OC)C[C@@H](C2)C3)CCCC1=O
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1C[C@@H]2C[C@@H](C1)[C@H]1N(C2)C(=O)CCC1
• InChI: InChI=1S/C19H25N3O4/c1-26-16-5-3-7-20(19(16)25)12-18(24)21-9-13-8-14(11-21)15-4-2-6-17(23)22(15)10-13/h3,5,7,13-15H,2,4,6,8-12H2,1H3/t13?,14?,15-/m0/s1
• InChIKey: MLLUIOARUJQLJY-NRXISQOPSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,9S)-11-[2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• IUPAC传统名: (1S,2S,9S)-11-[2-(3-methoxy-2-oxopyridin-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• 别名: (1S,2S,9R)-11-[(3-methoxy-2-oxopyridin-1(2H)-yl)acetyl]-7,11-diazatricyclo[7.3.1.0~2,7~]tridecan-6-one

理论计算性质

JChem

• Acid pKa: 16.28528
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.799442
• LogD (pH = 7.4): -0.7994415
• Log P: -0.7994415
• 摩尔折射率: 97.009 cm^3
• 极化性: 36.701015 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: -0.43
• LOG S: -2.76
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 3