2-[(1S,5R)-3-[(4-cyano-5-methyl-1H-pyrrol-2-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

• ChemBase编号: 737764
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1[nH]c(c(c1)C#N)C)CC(=O)N(C)C
• Canonical SMILES: N#Cc1cc([nH]c1C)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C18H25N5O2/c1-12-14(7-19)6-15(20-12)9-22-8-13-4-5-16(10-22)23(18(13)25)11-17(24)21(2)3/h6,13,16,20H,4-5,8-11H2,1-3H3/t13-,16+/m0/s1
• InChIKey: GBLPVPHNRKHANK-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-[(4-cyano-5-methyl-1H-pyrrol-2-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-[(4-cyano-5-methyl-1H-pyrrol-2-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-3-[(4-cyano-5-methyl-1H-pyrrol-2-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl}-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 14.846321
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.590099
• LogD (pH = 7.4): -0.27890116
• Log P: -0.15375209
• 摩尔折射率: 95.3532 cm^3
• 极化性: 36.236397 Å^3
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.58
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 4