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

• ChemBase编号: 864925
• 分子式: C19H22ClN5O2
• 平均质量: 387.86328
• 单一同位素质量: 387.14620265
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(C(=O)CCn3ncc(c3)Cl)C[C@H](C1)CC2
• Canonical SMILES: Clc1cnn(c1)CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C19H22ClN5O2/c20-15-9-22-24(12-15)8-6-18(26)25-11-14-4-5-16(25)13-23(10-14)19(27)17-3-1-2-7-21-17/h1-3,7,9,12,14,16H,4-6,8,10-11,13H2/t14-,16+/m0/s1
• InChIKey: BOGLGMUKABZQRM-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-1H-pyrazol-1-yl)-1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(4-chloropyrazol-1-yl)-1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-6-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-3-(pyridin-2-ylcarbonyl)-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): 1.0269781
• LogD (pH = 7.4): 1.0270082
• Log P: 1.0270085
• 摩尔折射率: 112.4501 cm^3
• 极化性: 38.80073 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: 0.86
• LOG S: -2.76
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4