N,N-dimethyl-2-[(1S,5R)-6-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase编号: 368358
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(=O)CCn2c(=O)cccc2C)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C20H30N4O3/c1-15-5-4-6-18(25)23(15)10-9-19(26)24-12-16-7-8-17(24)13-22(11-16)14-20(27)21(2)3/h4-6,16-17H,7-14H2,1-3H3/t16-,17+/m0/s1
• InChIKey: CHSWFZPEEMIIHZ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-6-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-6-[3-(2-methyl-6-oxopyridin-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-6-[3-(6-methyl-2-oxopyridin-1(2H)-yl)propanoyl]-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): -2.6678698
• LogD (pH = 7.4): -1.0263275
• Log P: -0.66638523
• 摩尔折射率: 106.7324 cm^3
• 极化性: 40.065155 Å^3
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.26
• LOG S: -3.46
• 极化表面积: 65.86 Å^2
• 可自由旋转的化学键: 5