3,3-dimethyl-1-[(3S,4R)-4-(propan-2-yl)-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}pyrrolidin-3-yl]urea

• ChemBase编号: 717323
• 分子式: C18H27N5OS
• 平均质量: 361.50488
• 单一同位素质量: 361.19363151
• SMILES: C(=O)(N[C@H]1[C@@H](CN(C1)Cc1sc(c2n[nH]cc2)cc1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)Cc1ccc(s1)c1cc[nH]n1)C
• InChI: InChI=1S/C18H27N5OS/c1-12(2)14-10-23(11-16(14)20-18(24)22(3)4)9-13-5-6-17(25-13)15-7-8-19-21-15/h5-8,12,14,16H,9-11H2,1-4H3,(H,19,21)(H,20,24)/t14-,16+/m0/s1
• InChIKey: NYEOJLYEGNCLMI-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-[(3S,4R)-4-(propan-2-yl)-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}pyrrolidin-3-yl]urea
• IUPAC传统名: 1-[(3S,4R)-4-isopropyl-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}pyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-((3S*,4R*)-4-isopropyl-1-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}-3-pyrrolidinyl)-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.310667
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5713072
• LogD (pH = 7.4): 1.133121
• Log P: 2.4562724
• 摩尔折射率: 101.7226 cm^3
• 极化性: 40.149372 Å^3
• 极化表面积: 64.26 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: 3
• 质子供体: 2
• Log P: 2.69
• LOG S: -4.13
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 5