(1S,5R)-3-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 819467
• 分子式: C16H23ClN4O
• 平均质量: 322.83302
• 单一同位素质量: 322.15603906
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CCn1ncc(c1)Cl)CC1CC1
• Canonical SMILES: Clc1cnn(c1)CCN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C16H23ClN4O/c17-14-7-18-20(10-14)6-5-19-9-13-3-4-15(11-19)21(16(13)22)8-12-1-2-12/h7,10,12-13,15H,1-6,8-9,11H2/t13-,15+/m0/s1
• InChIKey: HERSEPUDGHVZGQ-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(4-chloropyrazol-1-yl)ethyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3127031
• LogD (pH = 7.4): 1.2713748
• Log P: 1.5620421
• 摩尔折射率: 97.272 cm^3
• 极化性: 33.469868 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.38
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5