1-{3-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]phenyl}imidazolidin-2-one

• ChemBase编号: 763812
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)ccc2)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: O=C1NCCN1c1cccc(c1)C(=O)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C18H23N3O3/c1-12-10-20(11-18(12,24)14-5-6-14)16(22)13-3-2-4-15(9-13)21-8-7-19-17(21)23/h2-4,9,12,14,24H,5-8,10-11H2,1H3,(H,19,23)/t12-,18+/m1/s1
• InChIKey: VPYGZSWOFRJTNO-XIKOKIGWSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]phenyl}imidazolidin-2-one
• IUPAC传统名: 1-{3-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]phenyl}imidazolidin-2-one
• 别名: 1-(3-{[(3R*,4R*)-3-cyclopropyl-3-hydroxy-4-methyl-1-pyrrolidinyl]carbonyl}phenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 13.924222
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5333895
• LogD (pH = 7.4): 0.5333895
• Log P: 0.5333897
• 摩尔折射率: 89.62 cm^3
• 极化性: 34.211403 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.93
• LOG S: -2.12
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3