1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-(1H-indol-3-yl)propan-1-one

• ChemBase编号: 573854
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)CCc2c[nH]c3c2cccc3)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H29N3O3/c25-15-18-14-24(13-17(18)12-23-7-9-27-10-8-23)21(26)6-5-16-11-22-20-4-2-1-3-19(16)20/h1-4,11,17-18,22,25H,5-10,12-15H2/t17-,18-/m1/s1
• InChIKey: QLOJYHNBVRXFSV-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
• 别名: [(3R*,4R*)-1-[3-(1H-indol-3-yl)propanoyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.345942
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0226965
• LogD (pH = 7.4): 0.4369177
• Log P: 0.6304797
• 摩尔折射率: 105.614 cm^3
• 极化性: 42.058662 Å^3
• 极化表面积: 68.8 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: 4
• 质子供体: 2
• Log P: 0.44
• LOG S: -2.28
• 极化表面积: 68.8 Å^2
• 可自由旋转的化学键: 6