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

• ChemBase编号: 534539
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c1(n(c2c(c1)cccc2)C)CN1C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1cc2c(n1C)cccc2
• InChI: InChI=1S/C20H29N3O2/c1-21-19(10-16-4-2-3-5-20(16)21)14-23-12-17(18(13-23)15-24)11-22-6-8-25-9-7-22/h2-5,10,17-18,24H,6-9,11-15H2,1H3/t17-,18-/m1/s1
• InChIKey: GHQWWGQVEZQENX-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418179
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0795536
• LogD (pH = 7.4): -0.9410975
• Log P: 0.9928272
• 摩尔折射率: 101.4067 cm^3
• 极化性: 40.476025 Å^3
• 极化表面积: 40.87 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: 4
• 质子供体: 1
• Log P: 0.64
• LOG S: -1.24
• 极化表面积: 40.87 Å^2
• 可自由旋转的化学键: 5