[(3R,4R)-1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 829390
• 分子式: C20H28FN3O
• 平均质量: 345.4542232
• 单一同位素质量: 345.22164075
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)CN1C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)Cc1cc2c(n1C)ccc(c2)F
• InChI: InChI=1S/C20H28FN3O/c1-22-19(9-15-8-18(21)4-5-20(15)22)13-24-11-16(17(12-24)14-25)10-23-6-2-3-7-23/h4-5,8-9,16-17,25H,2-3,6-7,10-14H2,1H3/t16-,17-/m1/s1
• InChIKey: XLCQXWQMIHBFHY-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(5-fluoro-1-methylindol-2-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.5415812
• LogD (pH = 7.4): -1.1999103
• Log P: 1.759827
• 摩尔折射率: 100.0896 cm^3
• 极化性: 39.41395 Å^3
• 极化表面积: 31.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.87
• LOG S: -2.31
• 极化表面积: 31.64 Å^2
• 可自由旋转的化学键: 5