(1S,5R)-6-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 540049
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ncccc2)n(nc(c1)C(C)C)C
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C21H29N5O/c1-15(2)19-10-20(24(3)23-19)21(27)26-12-16-7-8-18(26)14-25(11-16)13-17-6-4-5-9-22-17/h4-6,9-10,15-16,18H,7-8,11-14H2,1-3H3/t16-,18+/m0/s1
• InChIKey: DJGLZWIYWGRGGG-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-isopropyl-2-methylpyrazole-3-carbonyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-3-(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): 0.37678304
• LogD (pH = 7.4): 1.8168472
• Log P: 1.99947
• 摩尔折射率: 117.3086 cm^3
• 极化性: 40.675453 Å^3
• 极化表面积: 54.26 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: 0.22
• LOG S: -2.08
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4