(1R,5S,6S)-N-cyclopentyl-3-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase编号: 758394
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: [C@H]1([C@@H]2[C@H]1CN(C2)Cc1nc(ncc1)C(C)C)C(=O)NC1CCCC1
• Canonical SMILES: CC(c1nccc(n1)CN1C[C@@H]2[C@H](C1)[C@H]2C(=O)NC1CCCC1)C
• InChI: InChI=1S/C19H28N4O/c1-12(2)18-20-8-7-14(21-18)9-23-10-15-16(11-23)17(15)19(24)22-13-5-3-4-6-13/h7-8,12-13,15-17H,3-6,9-11H2,1-2H3,(H,22,24)/t15-,16+,17+
• InChIKey: HEUWXBGUEAWIQO-FVQHAEBGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6S)-N-cyclopentyl-3-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC传统名: (1R,5S,6S)-N-cyclopentyl-3-[(2-isopropylpyrimidin-4-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• 别名: (1R*,5S*,6r)-N-cyclopentyl-3-[(2-isopropylpyrimidin-4-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.137841
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37242562
• LogD (pH = 7.4): 1.8541241
• Log P: 2.0602717
• 摩尔折射率: 94.0216 cm^3
• 极化性: 36.62999 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 0.37
• LOG S: -1.91
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5