{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]amine

• ChemBase编号: 472223
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(nc2n(c1CNC[C@@H]1[C@@H]3C4(CC4)[C@H](C=C3)C1)cccc2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNC[C@H]1C[C@@H]3C4([C@@H]1C=C3)CC4)cccc2)N1CCCC1
• InChI: InChI=1S/C23H28N4O/c28-22(26-10-3-4-11-26)21-19(27-12-2-1-5-20(27)25-21)15-24-14-16-13-17-6-7-18(16)23(17)8-9-23/h1-2,5-7,12,16-18,24H,3-4,8-11,13-15H2/t16-,17-,18-/m1/s1
• InChIKey: XESQHNPYJYLWFZ-KZNAEPCWSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]amine
• IUPAC传统名: {[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]amine
• 别名: 1-[2-(1-pyrrolidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]-N-[(1R*,2S*,4S*)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.233181
• LogD (pH = 7.4): 0.11546354
• Log P: 1.8689852
• 摩尔折射率: 111.8798 cm^3
• 极化性: 42.117535 Å^3
• 极化表面积: 49.64 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: 2.25
• LOG S: -3.87
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5