2-(morpholin-4-yl)-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]pyrimidine-5-carboxamide

• ChemBase编号: 728535
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C12([C@@H]3C=C[C@@H]2C[C@@H]3CNC(=O)c2cnc(nc2)N2CCOCC2)CC1
• Canonical SMILES: O=C(c1cnc(nc1)N1CCOCC1)NC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3
• InChI: InChI=1S/C19H24N4O2/c24-17(14-11-21-18(22-12-14)23-5-7-25-8-6-23)20-10-13-9-15-1-2-16(13)19(15)3-4-19/h1-2,11-13,15-16H,3-10H2,(H,20,24)/t13-,15-,16-/m1/s1
• InChIKey: PJYUDYRMXGTVQR-FVQBIDKESA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(morpholin-4-yl)-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]pyrimidine-5-carboxamide
• 别名: 2-morpholin-4-yl-N-[(1R*,2S*,4S*)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.695033
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2337754
• LogD (pH = 7.4): 1.2338259
• Log P: 1.2338268
• 摩尔折射率: 96.9236 cm^3
• 极化性: 35.8517 Å^3
• 极化表面积: 67.35 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: 1
• Log P: 2.12
• LOG S: -3.49
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4