(1R,2S,9R)-11-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

• ChemBase编号: 816582
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N12[C@H]([C@H]3CN(C[C@H](C2)C3)Cc2ncc(c(c2)O)OC)CCCC1=O
• Canonical SMILES: COc1cnc(cc1O)CN1C[C@H]2C[C@H](C1)[C@H]1N(C2)C(=O)CCC1
• InChI: InChI=1S/C18H25N3O3/c1-24-17-7-19-14(6-16(17)22)11-20-8-12-5-13(10-20)15-3-2-4-18(23)21(15)9-12/h6-7,12-13,15H,2-5,8-11H2,1H3,(H,19,22)/t12?,13?,15-/m0/s1
• InChIKey: GQEVGSVIUPSSGZ-PIMMBPRGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,9R)-11-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• IUPAC传统名: (1R,2S,9R)-11-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• 别名: (5R,11aS)-3-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]decahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

理论计算性质

JChem

• Acid pKa: 10.410253
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2650528
• LogD (pH = 7.4): 0.13171804
• Log P: 0.2928301
• 摩尔折射率: 90.0139 cm^3
• 极化性: 35.213127 Å^3
• 极化表面积: 65.9 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: -1.69
• LOG S: -1.48
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3