1-{2-[(3S,4R)-3-cyclopropyl-4-{[6-(methoxymethyl)pyrimidin-4-yl]amino}pyrrolidin-1-yl]ethyl}pyrrolidin-2-one

• ChemBase编号: 848584
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: [C@H]1([C@@H](Nc2ncnc(c2)COC)CN(C1)CCN1C(=O)CCC1)C1CC1
• Canonical SMILES: COCc1ncnc(c1)N[C@H]1CN(C[C@@H]1C1CC1)CCN1CCCC1=O
• InChI: InChI=1S/C19H29N5O2/c1-26-12-15-9-18(21-13-20-15)22-17-11-23(10-16(17)14-4-5-14)7-8-24-6-2-3-19(24)25/h9,13-14,16-17H,2-8,10-12H2,1H3,(H,20,21,22)/t16-,17+/m1/s1
• InChIKey: VSWFDNXNBQYXAK-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3S,4R)-3-cyclopropyl-4-{[6-(methoxymethyl)pyrimidin-4-yl]amino}pyrrolidin-1-yl]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[(3S,4R)-3-cyclopropyl-4-{[6-(methoxymethyl)pyrimidin-4-yl]amino}pyrrolidin-1-yl]ethyl}pyrrolidin-2-one
• 别名: 1-[2-((3S*,4R*)-3-cyclopropyl-4-{[6-(methoxymethyl)-4-pyrimidinyl]amino}-1-pyrrolidinyl)ethyl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 18.32878
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5953217
• LogD (pH = 7.4): -0.8326381
• Log P: 0.26079336
• 摩尔折射率: 101.8096 cm^3
• 极化性: 38.54874 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.47
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 8