(3R,4R)-1-(2-cyclopropylpyrimidine-5-carbonyl)-4-methyl-3-(propan-2-yl)pyrrolidin-3-ol

• ChemBase编号: 691826
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: N1(C(=O)c2cnc(nc2)C2CC2)C[C@]([C@@H](C1)C)(C(C)C)O
• Canonical SMILES: CC([C@]1(O)CN(C[C@H]1C)C(=O)c1cnc(nc1)C1CC1)C
• InChI: InChI=1S/C16H23N3O2/c1-10(2)16(21)9-19(8-11(16)3)15(20)13-6-17-14(18-7-13)12-4-5-12/h6-7,10-12,21H,4-5,8-9H2,1-3H3/t11-,16-/m1/s1
• InChIKey: WOGQVNLQNXMWGV-BDJLRTHQSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(2-cyclopropylpyrimidine-5-carbonyl)-4-methyl-3-(propan-2-yl)pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-(2-cyclopropylpyrimidine-5-carbonyl)-3-isopropyl-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-1-[(2-cyclopropyl-5-pyrimidinyl)carbonyl]-3-isopropyl-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.951293
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2976277
• LogD (pH = 7.4): 1.2976342
• Log P: 1.2976344
• 摩尔折射率: 80.5268 cm^3
• 极化性: 30.732954 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: -0.15
• LOG S: -2.49
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3