[(3R,4S)-1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 488746
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: c1(ncc(CN2C[C@H]([C@H](C2)CO)CN2CCOCC2)cn1)N(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C17H29N5O2/c1-20(2)17-18-7-14(8-19-17)9-22-11-15(16(12-22)13-23)10-21-3-5-24-6-4-21/h7-8,15-16,23H,3-6,9-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: YXCFVPYUSVPTLS-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.9149919
• LogD (pH = 7.4): -1.5463562
• Log P: -0.3862925
• 摩尔折射率: 96.5849 cm^3
• 极化性: 36.529484 Å^3
• 极化表面积: 64.96 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: 6
• 质子供体: 1
• Log P: -0.83
• LOG S: 0.07
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 6