1-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-3-[2-(propan-2-yl)-1H-1,3-benzodiazol-5-yl]urea

• ChemBase编号: 842454
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: n1c([nH]c2c1cc(NC(=O)N[C@H]1CN(C[C@@H]1OC)C(C)C)cc2)C(C)C
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)Nc1ccc2c(c1)nc([nH]2)C(C)C)C(C)C
• InChI: InChI=1S/C19H29N5O2/c1-11(2)18-21-14-7-6-13(8-15(14)22-18)20-19(25)23-16-9-24(12(3)4)10-17(16)26-5/h6-8,11-12,16-17H,9-10H2,1-5H3,(H,21,22)(H2,20,23,25)/t16-,17-/m0/s1
• InChIKey: RNUQZIJXPWYTER-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-3-[2-(propan-2-yl)-1H-1,3-benzodiazol-5-yl]urea
• IUPAC传统名: 3-(2-isopropyl-1H-1,3-benzodiazol-5-yl)-1-[(3S,4S)-1-isopropyl-4-methoxypyrrolidin-3-yl]urea
• 别名: N-(2-isopropyl-1H-benzimidazol-5-yl)-N'-[(3S*,4S*)-1-isopropyl-4-methoxypyrrolidin-3-yl]urea

理论计算性质

JChem

• Acid pKa: 12.34167
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.7721037
• LogD (pH = 7.4): 1.5600843
• Log P: 2.4469929
• 摩尔折射率: 102.6484 cm^3
• 极化性: 40.48269 Å^3
• 极化表面积: 82.28 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: 4
• 质子供体: 3
• Log P: 1.97
• LOG S: -3.5
• 极化表面积: 82.28 Å^2
• 可自由旋转的化学键: 5