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

• ChemBase编号: 422288
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1(c(cc(n1)C)N)CC(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: Cc1cc(n(n1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1)N
• InChI: InChI=1S/C19H24N6O2/c1-13-8-17(20)25(22-13)12-18(26)23-9-14-5-6-16(11-23)24(19(14)27)10-15-4-2-3-7-21-15/h2-4,7-8,14,16H,5-6,9-12,20H2,1H3/t14-,16+/m0/s1
• InChIKey: QYNRZCPJCFXCQF-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.78334296
• LogD (pH = 7.4): -0.74334633
• Log P: -0.7428237
• 摩尔折射率: 110.685 cm^3
• 极化性: 38.135014 Å^3
• 极化表面积: 97.35 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: -0.41
• LOG S: -1.55
• 极化表面积: 97.35 Å^2
• 可自由旋转的化学键: 4