1-[(3S,4R)-1-(3-hydroxynaphthalene-2-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea

• ChemBase编号: 336881
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)c2cc3c(cc2O)cccc3)C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)C(=O)c1cc2ccccc2cc1O)C
• InChI: InChI=1S/C21H27N3O3/c1-13(2)17-11-24(12-18(17)22-21(27)23(3)4)20(26)16-9-14-7-5-6-8-15(14)10-19(16)25/h5-10,13,17-18,25H,11-12H2,1-4H3,(H,22,27)/t17-,18+/m0/s1
• InChIKey: OGWXINJEGGQFHB-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-1-(3-hydroxynaphthalene-2-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea
• IUPAC传统名: 1-[(3S,4R)-1-(3-hydroxynaphthalene-2-carbonyl)-4-isopropylpyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-[(3S*,4R*)-1-(3-hydroxy-2-naphthoyl)-4-isopropyl-3-pyrrolidinyl]-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 7.947498
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9003966
• LogD (pH = 7.4): 2.7944639
• Log P: 2.9019322
• 摩尔折射率: 105.3572 cm^3
• 极化性: 41.29737 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: 2.72
• LOG S: -3.64
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3