[(2S,4R,5R)-5-(2-fluorophenyl)-1-methyl-4-({[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino}methyl)pyrrolidin-2-yl]methanol

• ChemBase编号: 635308
• 分子式: C24H33FN4O
• 平均质量: 412.5434232
• 单一同位素质量: 412.26383992
• SMILES: N1([C@H]([C@H](C[C@H]1CO)CNC1CCN(Cc2ncccc2)CC1)c1c(F)cccc1)C
• Canonical SMILES: OC[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)CNC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C24H33FN4O/c1-28-21(17-30)14-18(24(28)22-7-2-3-8-23(22)25)15-27-19-9-12-29(13-10-19)16-20-6-4-5-11-26-20/h2-8,11,18-19,21,24,27,30H,9-10,12-17H2,1H3/t18-,21+,24-/m1/s1
• InChIKey: ZZOFGSIOARUDHV-UTSGNWPNSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R,5R)-5-(2-fluorophenyl)-1-methyl-4-({[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino}methyl)pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R,5R)-5-(2-fluorophenyl)-1-methyl-4-({[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino}methyl)pyrrolidin-2-yl]methanol
• 别名: [(2S*,4R*,5R*)-5-(2-fluorophenyl)-1-methyl-4-({[1-(2-pyridinylmethyl)-4-piperidinyl]amino}methyl)-2-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.111507
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5371127
• LogD (pH = 7.4): -1.2725716
• Log P: 1.8032024
• 摩尔折射率: 118.109 cm^3
• 极化性: 46.35022 Å^3
• 极化表面积: 51.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.06
• LOG S: -1.81
• 极化表面积: 51.63 Å^2
• 可自由旋转的化学键: 7