(1S,5R)-6-(cyclobutylmethyl)-3-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 742016
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1ncc(c(c1)O)OC)CC1CCC1
• Canonical SMILES: COc1cnc(cc1O)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C19H27N3O3/c1-25-18-8-20-15(7-17(18)23)11-21-10-14-5-6-16(12-21)22(19(14)24)9-13-3-2-4-13/h7-8,13-14,16H,2-6,9-12H2,1H3,(H,20,23)/t14-,16+/m0/s1
• InChIKey: KLHILPOIVJKUIE-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.7276012
• LogD (pH = 7.4): 1.2800823
• Log P: 1.3000212
• 摩尔折射率: 94.4534 cm^3
• 极化性: 37.0504 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.415515
• 质子受体: 5

Provided by Chembridge

• 质子供体: 1
• Log P: -0.34
• LOG S: -2.74
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5