3-(2-methyl-1H-imidazol-1-yl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase编号: 664505
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(C(=O)CCn3c(ncc3)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1)CCn1ccnc1C
• InChI: InChI=1S/C20H25N5O2/c1-15-22-9-11-23(15)10-6-19(26)25-13-16-2-3-18(25)14-24(12-16)20(27)17-4-7-21-8-5-17/h4-5,7-9,11,16,18H,2-3,6,10,12-14H2,1H3/t16-,18+/m0/s1
• InChIKey: HDQPYGGTNDPCAY-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-1H-imidazol-1-yl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(2-methylimidazol-1-yl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-3-isonicotinoyl-6-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1777958
• LogD (pH = 7.4): -0.40622613
• Log P: -0.16247576
• 摩尔折射率: 101.4061 cm^3
• 极化性: 38.62304 Å^3
• 极化表面积: 71.33 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: 0
• Log P: -0.76
• LOG S: -2.54
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4