3-(4-chloro-1H-pyrazol-1-yl)-1-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one

• ChemBase编号: 782003
• 分子式: C19H24ClN5O
• 平均质量: 373.87976
• 单一同位素质量: 373.16693809
• SMILES: N1(C(=O)CCn2ncc(c2)Cl)C[C@@H]2N(C[C@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: Clc1cnn(c1)CCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1
• InChI: InChI=1S/C19H24ClN5O/c20-16-9-22-25(12-16)8-6-19(26)24-11-15-4-5-18(14-24)23(10-15)13-17-3-1-2-7-21-17/h1-3,7,9,12,15,18H,4-6,8,10-11,13-14H2/t15-,18-/m1/s1
• InChIKey: SQIPPPBUIHIBMO-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-1H-pyrazol-1-yl)-1-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
• IUPAC传统名: 3-(4-chloropyrazol-1-yl)-1-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
• 别名: (1R*,5R*)-3-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-6-(2-pyridinylmethyl)-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): -0.2826583
• LogD (pH = 7.4): 1.1739423
• Log P: 1.3660344
• 摩尔折射率: 111.9708 cm^3
• 极化性: 39.27478 Å^3
• 极化表面积: 54.26 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: 1.62
• LOG S: -2.01
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5