1-[(3S,4R)-1-[(5-chloro-2-fluorophenyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea

• ChemBase编号: 336096
• 分子式: C17H25ClFN3O
• 平均质量: 341.8513032
• 单一同位素质量: 341.16701834
• SMILES: C(=O)(N[C@H]1[C@@H](CN(Cc2c(ccc(c2)Cl)F)C1)C(C)C)N(C)C
• Canonical SMILES: Clc1ccc(c(c1)CN1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C)F
• InChI: InChI=1S/C17H25ClFN3O/c1-11(2)14-9-22(10-16(14)20-17(23)21(3)4)8-12-7-13(18)5-6-15(12)19/h5-7,11,14,16H,8-10H2,1-4H3,(H,20,23)/t14-,16+/m0/s1
• InChIKey: XOLDDDLRFZDPTD-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-1-[(5-chloro-2-fluorophenyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea
• IUPAC传统名: 1-[(3S,4R)-1-[(5-chloro-2-fluorophenyl)methyl]-4-isopropylpyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-[(3S*,4R*)-1-(5-chloro-2-fluorobenzyl)-4-isopropyl-3-pyrrolidinyl]-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 13.963294
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2179399
• LogD (pH = 7.4): 2.7288148
• Log P: 2.9561718
• 摩尔折射率: 91.6182 cm^3
• 极化性: 35.2684 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 3.46
• LOG S: -4.65
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4