(1S,6R)-3-[3-oxo-3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 552615
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(C(=O)CCN2C(=O)C[C@@H]3N[C@H](C2)CC3)c2c(CCC1)cccc2
• Canonical SMILES: O=C(N1CCCc2c1cccc2)CCN1C[C@@H]2CC[C@H](CC1=O)N2
• InChI: InChI=1S/C19H25N3O2/c23-18(22-10-3-5-14-4-1-2-6-17(14)22)9-11-21-13-16-8-7-15(20-16)12-19(21)24/h1-2,4,6,15-16,20H,3,5,7-13H2/t15-,16+/m1/s1
• InChIKey: JBLSVWCUHREOMJ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-[3-oxo-3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-3-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-3-[3-(3,4-dihydroquinolin-1(2H)-yl)-3-oxopropyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 19.570658
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2113578
• LogD (pH = 7.4): -1.6180345
• Log P: 1.0141549
• 摩尔折射率: 92.0932 cm^3
• 极化性: 36.01089 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3