(1S,5R)-3-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 588045
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCn3c(ncc3)C)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1)CCn1ccnc1C
• InChI: InChI=1S/C20H25N5O2/c1-15-21-9-11-23(15)10-7-19(26)24-12-16-5-6-18(14-24)25(20(16)27)13-17-4-2-3-8-22-17/h2-4,8-9,11,16,18H,5-7,10,12-14H2,1H3/t16-,18+/m0/s1
• InChIKey: NMNRRGUQUGUAKQ-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[3-(2-methylimidazol-1-yl)propanoyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1272782
• LogD (pH = 7.4): -0.3410772
• Log P: -0.09713552
• 摩尔折射率: 100.228 cm^3
• 极化性: 38.832684 Å^3
• 极化表面积: 71.33 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: -0.39
• LOG S: -1.56
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5