3,3-dimethyl-1-[(3S,4R)-4-(propan-2-yl)-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]urea

• ChemBase编号: 612992
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: C(=O)(N[C@H]1[C@@H](CN(C1)Cc1nc2c(cc1)cccc2)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)Cc1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C20H28N4O/c1-14(2)17-12-24(13-19(17)22-20(25)23(3)4)11-16-10-9-15-7-5-6-8-18(15)21-16/h5-10,14,17,19H,11-13H2,1-4H3,(H,22,25)/t17-,19+/m0/s1
• InChIKey: YHERDQSFQQNYJH-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-[(3S,4R)-4-(propan-2-yl)-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]urea
• IUPAC传统名: 1-[(3S,4R)-4-isopropyl-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-[(3S*,4R*)-4-isopropyl-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 15.375062
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.18301548
• LogD (pH = 7.4): 1.911051
• Log P: 2.4485517
• 摩尔折射率: 99.9961 cm^3
• 极化性: 40.370586 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.01
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4