N-[(3R,4S)-4-cyclopropyl-1-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl]-2-methoxyacetamide

• ChemBase编号: 364888
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(ncc(CN2C[C@@H]([C@@H](NC(=O)COC)C2)C2CC2)cn1)N1CCCC1
• Canonical SMILES: COCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C19H29N5O2/c1-26-13-18(25)22-17-12-23(11-16(17)15-4-5-15)10-14-8-20-19(21-9-14)24-6-2-3-7-24/h8-9,15-17H,2-7,10-13H2,1H3,(H,22,25)/t16-,17+/m1/s1
• InChIKey: MNRGXPSFKXWVSE-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl]-2-methoxyacetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl]-2-methoxyacetamide
• 别名: N-((3R*,4S*)-4-cyclopropyl-1-{[2-(1-pyrrolidinyl)-5-pyrimidinyl]methyl}-3-pyrrolidinyl)-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 13.675673
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3918786
• LogD (pH = 7.4): 0.29362848
• Log P: 0.7268881
• 摩尔折射率: 101.358 cm^3
• 极化性: 38.553444 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.36
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7