(3S,4S)-1-{2-methyl-3-[(pyridin-3-ylmethyl)amino]benzoyl}-4-(propan-2-yloxy)pyrrolidin-3-ol

• ChemBase编号: 413277
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)c2c(c(NCc3cnccc3)ccc2)C)C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)C(=O)c1cccc(c1C)NCc1cccnc1)C
• InChI: InChI=1S/C21H27N3O3/c1-14(2)27-20-13-24(12-19(20)25)21(26)17-7-4-8-18(15(17)3)23-11-16-6-5-9-22-10-16/h4-10,14,19-20,23,25H,11-13H2,1-3H3/t19-,20-/m0/s1
• InChIKey: MYRGOFOEGSGOJM-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{2-methyl-3-[(pyridin-3-ylmethyl)amino]benzoyl}-4-(propan-2-yloxy)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-isopropoxy-1-{2-methyl-3-[(pyridin-3-ylmethyl)amino]benzoyl}pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-isopropoxy-1-{2-methyl-3-[(pyridin-3-ylmethyl)amino]benzoyl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.770329
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6742887
• LogD (pH = 7.4): 1.747515
• Log P: 1.7485532
• 摩尔折射率: 106.4951 cm^3
• 极化性: 40.07558 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.97
• LOG S: -2.28
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 6