N,N-dimethyl-2-[(1S,5R)-6-{2-methylimidazo[1,2-a]pyridine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase编号: 672002
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(C(=O)N2[C@H]3CN(CC(=O)N(C)C)C[C@@H](C2)CC3)n2c(nc1C)cccc2
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1c(C)nc2n1cccc2
• InChI: InChI=1S/C20H27N5O2/c1-14-19(24-9-5-4-6-17(24)21-14)20(27)25-11-15-7-8-16(25)12-23(10-15)13-18(26)22(2)3/h4-6,9,15-16H,7-8,10-13H2,1-3H3/t15-,16+/m0/s1
• InChIKey: AEVRVLIXTZMVKR-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-6-{2-methylimidazo[1,2-a]pyridine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-6-{2-methylimidazo[1,2-a]pyridine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-6-[(2-methylimidazo[1,2-a]pyridin-3-yl)carbonyl]-3,6-diazabicyclo[3.2.2]non-3-yl}acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.019284
• LogD (pH = 7.4): -0.53892916
• Log P: -0.3554883
• 摩尔折射率: 104.8489 cm^3
• 极化性: 39.439117 Å^3
• 极化表面积: 61.16 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: 0
• Log P: 0.77
• LOG S: -2.55
• 极化表面积: 61.16 Å^2
• 可自由旋转的化学键: 3