(1R,6S)-N-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

• ChemBase编号: 658359
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: c1(NC(=O)N2C[C@@H]3N([C@H](CC2)CC3)C)n(ncc1C)C1CCCC1
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)Nc1c(C)cnn1C1CCCC1
• InChI: InChI=1S/C18H29N5O/c1-13-11-19-23(15-5-3-4-6-15)17(13)20-18(24)22-10-9-14-7-8-16(12-22)21(14)2/h11,14-16H,3-10,12H2,1-2H3,(H,20,24)/t14-,16+/m0/s1
• InChIKey: LCNDARAIVQWBHS-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-N-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
• IUPAC传统名: (1R,6S)-N-(2-cyclopentyl-4-methylpyrazol-3-yl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
• 别名: (1R*,6S*)-N-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.760742
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0207006
• LogD (pH = 7.4): 0.60489273
• Log P: 2.142448
• 摩尔折射率: 106.7991 cm^3
• 极化性: 36.28113 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.48
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 2