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

• ChemBase编号: 453270
• 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)CCO)C2)C2CC2)cn1)N1CCCC1
• Canonical SMILES: OCCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C19H29N5O2/c25-8-5-18(26)22-17-13-23(12-16(17)15-3-4-15)11-14-9-20-19(21-10-14)24-6-1-2-7-24/h9-10,15-17,25H,1-8,11-13H2,(H,22,26)/t16-,17+/m1/s1
• InChIKey: XNNLDNZWZAVIPM-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]-3-hydroxypropanamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl]-3-hydroxypropanamide
• 别名: N-((3R*,4S*)-4-cyclopropyl-1-{[2-(1-pyrrolidinyl)-5-pyrimidinyl]methyl}-3-pyrrolidinyl)-3-hydroxypropanamide

理论计算性质

JChem

• Acid pKa: 14.930526
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8964719
• LogD (pH = 7.4): -0.18089058
• Log P: 0.32077435
• 摩尔折射率: 101.3062 cm^3
• 极化性: 38.48215 Å^3
• 极化表面积: 81.59 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: 2
• Log P: -0.16
• LOG S: -2.99
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 7