2-[(1S,5R)-3-(5-chloro-2-oxo-1,2-dihydropyridine-3-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

• ChemBase编号: 772424
• 分子式: C17H21ClN4O4
• 平均质量: 380.82604
• 单一同位素质量: 380.12513285
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N(CC(=O)N(C)C)[C@@H](C2)CC3)c(=O)[nH]cc(c1)Cl
• Canonical SMILES: Clc1c[nH]c(=O)c(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C17H21ClN4O4/c1-20(2)14(23)9-22-12-4-3-10(16(22)25)7-21(8-12)17(26)13-5-11(18)6-19-15(13)24/h5-6,10,12H,3-4,7-9H2,1-2H3,(H,19,24)/t10-,12+/m0/s1
• InChIKey: CYHHTUBCTYMNNP-CMPLNLGQSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-(5-chloro-2-oxo-1,2-dihydropyridine-3-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-(5-chloro-2-oxo-1H-pyridine-3-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-3-[(5-chloro-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl}-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 9.237243
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3708975
• LogD (pH = 7.4): -1.3763785
• Log P: -1.3708265
• 摩尔折射率: 95.6963 cm^3
• 极化性: 36.203434 Å^3
• 极化表面积: 90.03 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: 1
• Log P: -2.22
• LOG S: -1.39
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 3