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

• ChemBase编号: 388148
• 分子式: C20H26FN3O2
• 平均质量: 359.4377432
• 单一同位素质量: 359.20090531
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)c1[nH]c2c(c1C)cc(cc2)F
• InChI: InChI=1S/C20H26FN3O2/c1-13-17-8-16(21)4-5-18(17)22-19(13)20(26)24-10-14(15(11-24)12-25)9-23-6-2-3-7-23/h4-5,8,14-15,22,25H,2-3,6-7,9-12H2,1H3/t14-,15-/m1/s1
• InChIKey: RDWWQOWADRIOOQ-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.555078
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.9753457
• LogD (pH = 7.4): -0.6793502
• Log P: 1.406168
• 摩尔折射率: 100.5632 cm^3
• 极化性: 38.89084 Å^3
• 极化表面积: 59.57 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: 3
• 质子供体: 2
• Log P: 0.24
• LOG S: -3.34
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 4