1-[(3S,4R)-1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea

• ChemBase编号: 778215
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: C(=O)(N[C@H]1[C@@H](CN(C1)Cc1cnc(nc1)c1occc1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)Cc1cnc(nc1)c1ccco1)C
• InChI: InChI=1S/C19H27N5O2/c1-13(2)15-11-24(12-16(15)22-19(25)23(3)4)10-14-8-20-18(21-9-14)17-6-5-7-26-17/h5-9,13,15-16H,10-12H2,1-4H3,(H,22,25)/t15-,16+/m0/s1
• InChIKey: HLVABMYTTXPTAY-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea
• IUPAC传统名: 1-[(3S,4R)-1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-4-isopropylpyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-((3S*,4R*)-1-{[2-(2-furyl)-5-pyrimidinyl]methyl}-4-isopropyl-3-pyrrolidinyl)-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.917533
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6322336
• LogD (pH = 7.4): 1.141329
• Log P: 1.8346115
• 摩尔折射率: 111.0633 cm^3
• 极化性: 39.091915 Å^3
• 极化表面积: 74.5 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: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.3
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 5