(3S,4S)-1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-4-(dimethylamino)pyrrolidin-3-ol

• ChemBase编号: 665597
• 分子式: C17H21ClN4O
• 平均质量: 332.82784
• 单一同位素质量: 332.14038899
• SMILES: N1(C[C@@H]([C@H](C1)O)N(C)C)Cc1cnc(nc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1ncc(cn1)CN1C[C@@H]([C@H](C1)O)N(C)C
• InChI: InChI=1S/C17H21ClN4O/c1-21(2)15-10-22(11-16(15)23)9-12-7-19-17(20-8-12)13-3-5-14(18)6-4-13/h3-8,15-16,23H,9-11H2,1-2H3/t15-,16-/m0/s1
• InChIKey: VBBHBGXOEZFMLD-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-4-(dimethylamino)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-4-(dimethylamino)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-4-(dimethylamino)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.186008
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1235654
• LogD (pH = 7.4): 0.5739319
• Log P: 2.151049
• 摩尔折射率: 103.1637 cm^3
• 极化性: 36.509357 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -1.81
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4